2-[4-[bis(trideuteriomethyl)amino]-2-[[4-[deuterio-[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-[bis(trideuteriomethyl)amino]-6-(dimethylamino)-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]-2,2-dideuterioacetic acid;2-[2-[[4-[deuterio-(4-methylbenzoyl)amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid;methane

C76H88F3N15O9 — CID 159493596

IUPAC2-[4-[bis(trideuteriomethyl)amino]-2-[[4-[deuterio-[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-[bis(trideuteriomethyl)amino]-6-(dimethylamino)-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]-2,2-dideuterioacetic acid;2-[2-[[4-[deuterio-(4-methylbenzoyl)amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid;methane
SMILESC.[2H]C([2H])(C(=O)O)c1c(N(C)C)nc(Cc2ccc(NC(=O)c3ccc(C)cc3)cc2)nc1N(C([2H])([2H])[2H])C([2H])([2H])[2H].[2H]N(C(=O)c1ccc(C(F)(F)F)cc1)c1ccc(Cc2nc(N(C)C)c(CC(=O)O)c(N(C([2H])([2H])[2H])C([2H])([2H])[2H])n2)cc1.[2H]N(C(=O)c1ccc(C)cc1)c1ccc(Cc2nc(N(C)C)c(CC(=O)O)c(N(C)C)n2)cc1
InChIInChI=1S/C25H26F3N5O3.2C25H29N5O3.CH4/c1-32(2)22-19(14-21(34)35)23(33(3)4)31-20(30-22)13-15-5-11-18(12-6-15)29-24(36)16-7-9-17(10-8-16)25(26,27)28;2*1-16-6-10-18(11-7-16)25(33)26-19-12-8-17(9-13-19)14-21-27-23(29(2)3)20(15-22(31)32)24(28-21)30(4)5;/h5-12H,13-14H2,1-4H3,(H,29,36)(H,34,35);2*6-13H,14-15H2,1-5H3,(H,26,33)(H,31,32);1H4/i1D3,2D3;2D3,3D3,15D2;;/hD2
InChIKeyLYMPLVKXVVJNPJ-WYKJUIELSA-N
MW1428.73 g/mol
LogP11.51
Rot. Bonds28

About 2-[4-[bis(trideuteriomethyl)amino]-2-[[4-[deuterio-[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-[bis(trideuteriomethyl)amino]-6-(dimethylamino)-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]-2,2-dideuterioacetic acid;2-[2-[[4-[deuterio-(4-methylbenzoyl)amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid;methane

2-[4-[bis(trideuteriomethyl)amino]-2-[[4-[deuterio-[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-[bis(trideuteriomethyl)amino]-6-(dimethylamino)-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]-2,2-dideuterioacetic acid;2-[2-[[4-[deuterio-(4-methylbenzoyl)amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid;methane (PubChem CID 159493596) has the molecular formula C76H88F3N15O9 and a molecular weight of 1428.73 g/mol. Its IUPAC name is 2-[4-[bis(trideuteriomethyl)amino]-2-[[4-[deuterio-[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-[bis(trideuteriomethyl)amino]-6-(dimethylamino)-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]-2,2-dideuterioacetic acid;2-[2-[[4-[deuterio-(4-methylbenzoyl)amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid;methane.

Molecular Properties

Compound Name2-[4-[bis(trideuteriomethyl)amino]-2-[[4-[deuterio-[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-[bis(trideuteriomethyl)amino]-6-(dimethylamino)-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]-2,2-dideuterioacetic acid;2-[2-[[4-[deuterio-(4-methylbenzoyl)amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid;methane
PubChem CID159493596
Molecular FormulaC76H88F3N15O9
Molecular Weight1428.73 g/mol
Exact Mass1427.78
IUPAC Name2-[4-[bis(trideuteriomethyl)amino]-2-[[4-[deuterio-[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-[bis(trideuteriomethyl)amino]-6-(dimethylamino)-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]-2,2-dideuterioacetic acid;2-[2-[[4-[deuterio-(4-methylbenzoyl)amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid;methane
SMILESC.[2H]C([2H])(C(=O)O)c1c(N(C)C)nc(Cc2ccc(NC(=O)c3ccc(C)cc3)cc2)nc1N(C([2H])([2H])[2H])C([2H])([2H])[2H].[2H]N(C(=O)c1ccc(C(F)(F)F)cc1)c1ccc(Cc2nc(N(C)C)c(CC(=O)O)c(N(C([2H])([2H])[2H])C([2H])([2H])[2H])n2)cc1.[2H]N(C(=O)c1ccc(C)cc1)c1ccc(Cc2nc(N(C)C)c(CC(=O)O)c(N(C)C)n2)cc1
InChIInChI=1S/C25H26F3N5O3.2C25H29N5O3.CH4/c1-32(2)22-19(14-21(34)35)23(33(3)4)31-20(30-22)13-15-5-11-18(12-6-15)29-24(36)16-7-9-17(10-8-16)25(26,27)28;2*1-16-6-10-18(11-7-16)25(33)26-19-12-8-17(9-13-19)14-21-27-23(29(2)3)20(15-22(31)32)24(28-21)30(4)5;/h5-12H,13-14H2,1-4H3,(H,29,36)(H,34,35);2*6-13H,14-15H2,1-5H3,(H,26,33)(H,31,32);1H4/i1D3,2D3;2D3,3D3,15D2;;/hD2
InChIKeyLYMPLVKXVVJNPJ-WYKJUIELSA-N
XLogP11.51
TPSA295.98 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds28
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001428.73
LogP ≤ 511.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze 2-[4-[bis(trideuteriomethyl)amino]-2-[[4-[deuterio-[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-[bis(trideuteriomethyl)amino]-6-(dimethylamino)-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]-2,2-dideuterioacetic acid;2-[2-[[4-[deuterio-(4-methylbenzoyl)amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(trideuteriomethyl)amino]-2-[[4-[deuterio-[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-[bis(trideuteriomethyl)amino]-6-(dimethylamino)-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]-2,2-dideuterioacetic acid;2-[2-[[4-[deuterio-(4-methylbenzoyl)amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid;methane?
The IUPAC name of 2-[4-[bis(trideuteriomethyl)amino]-2-[[4-[deuterio-[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-[bis(trideuteriomethyl)amino]-6-(dimethylamino)-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]-2,2-dideuterioacetic acid;2-[2-[[4-[deuterio-(4-methylbenzoyl)amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid;methane (CID 159493596) is 2-[4-[bis(trideuteriomethyl)amino]-2-[[4-[deuterio-[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-[bis(trideuteriomethyl)amino]-6-(dimethylamino)-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]-2,2-dideuterioacetic acid;2-[2-[[4-[deuterio-(4-methylbenzoyl)amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid;methane.
What is the SMILES notation for 2-[4-[bis(trideuteriomethyl)amino]-2-[[4-[deuterio-[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-[bis(trideuteriomethyl)amino]-6-(dimethylamino)-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]-2,2-dideuterioacetic acid;2-[2-[[4-[deuterio-(4-methylbenzoyl)amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid;methane?
The canonical SMILES for 2-[4-[bis(trideuteriomethyl)amino]-2-[[4-[deuterio-[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-[bis(trideuteriomethyl)amino]-6-(dimethylamino)-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]-2,2-dideuterioacetic acid;2-[2-[[4-[deuterio-(4-methylbenzoyl)amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid;methane is C.[2H]C([2H])(C(=O)O)c1c(N(C)C)nc(Cc2ccc(NC(=O)c3ccc(C)cc3)cc2)nc1N(C([2H])([2H])[2H])C([2H])([2H])[2H].[2H]N(C(=O)c1ccc(C(F)(F)F)cc1)c1ccc(Cc2nc(N(C)C)c(CC(=O)O)c(N(C([2H])([2H])[2H])C([2H])([2H])[2H])n2)cc1.[2H]N(C(=O)c1ccc(C)cc1)c1ccc(Cc2nc(N(C)C)c(CC(=O)O)c(N(C)C)n2)cc1.
What is the InChIKey of 2-[4-[bis(trideuteriomethyl)amino]-2-[[4-[deuterio-[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-[bis(trideuteriomethyl)amino]-6-(dimethylamino)-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]-2,2-dideuterioacetic acid;2-[2-[[4-[deuterio-(4-methylbenzoyl)amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid;methane?
The InChIKey is LYMPLVKXVVJNPJ-WYKJUIELSA-N. The full InChI is InChI=1S/C25H26F3N5O3.2C25H29N5O3.CH4/c1-32(2)22-19(14-21(34)35)23(33(3)4)31-20(30-22)13-15-5-11-18(12-6-15)29-24(36)16-7-9-17(10-8-16)25(26,27)28;2*1-16-6-10-18(11-7-16)25(33)26-19-12-8-17(9-13-19)14-21-27-23(29(2)3)20(15-22(31)32)24(28-21)30(4)5;/h5-12H,13-14H2,1-4H3,(H,29,36)(H,34,35);2*6-13H,14-15H2,1-5H3,(H,26,33)(H,31,32);1H4/i1D3,2D3;2D3,3D3,15D2;;/hD2.
What are the key properties of 2-[4-[bis(trideuteriomethyl)amino]-2-[[4-[deuterio-[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-[bis(trideuteriomethyl)amino]-6-(dimethylamino)-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]-2,2-dideuterioacetic acid;2-[2-[[4-[deuterio-(4-methylbenzoyl)amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid;methane?
2-[4-[bis(trideuteriomethyl)amino]-2-[[4-[deuterio-[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-[bis(trideuteriomethyl)amino]-6-(dimethylamino)-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]-2,2-dideuterioacetic acid;2-[2-[[4-[deuterio-(4-methylbenzoyl)amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid;methane has a molecular weight of 1428.73 g/mol, XLogP of 11.51, 28 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(trideuteriomethyl)amino]-2-[[4-[deuterio-[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-[bis(trideuteriomethyl)amino]-6-(dimethylamino)-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]-2,2-dideuterioacetic acid;2-[2-[[4-[deuterio-(4-methylbenzoyl)amino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid;methane is sourced from PubChem (CID 159493596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).