methanamine;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoic acid;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]-N-methylbenzamide

C46H44F6N12O7 — CID 165020870

IUPACmethanamine;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoic acid;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]-N-methylbenzamide
SMILESCN.CNC(=O)c1ccc(N2C(=O)N(c3ccc(OC)cc3)Cc3cnc(NCC(F)(F)F)nc32)cc1.COc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(C(=O)O)cc3)C2=O)cc1
InChIInChI=1S/C23H21F3N6O3.C22H18F3N5O4.CH5N/c1-27-20(33)14-3-5-17(6-4-14)32-19-15(11-28-21(30-19)29-13-23(24,25)26)12-31(22(32)34)16-7-9-18(35-2)10-8-16;1-34-17-8-6-15(7-9-17)29-11-14-10-26-20(27-12-22(23,24)25)28-18(14)30(21(29)33)16-4-2-13(3-5-16)19(31)32;1-2/h3-11H,12-13H2,1-2H3,(H,27,33)(H,28,29,30);2-10H,11-12H2,1H3,(H,31,32)(H,26,27,28);2H2,1H3
InChIKeyLDEQVMMIPFVDLY-UHFFFAOYSA-N
MW990.92 g/mol
LogP8.11
Rot. Bonds12

About methanamine;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoic acid;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]-N-methylbenzamide

methanamine;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoic acid;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]-N-methylbenzamide (PubChem CID 165020870) has the molecular formula C46H44F6N12O7 and a molecular weight of 990.92 g/mol. Its IUPAC name is methanamine;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoic acid;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]-N-methylbenzamide.

Molecular Properties

Compound Namemethanamine;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoic acid;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]-N-methylbenzamide
PubChem CID165020870
Molecular FormulaC46H44F6N12O7
Molecular Weight990.92 g/mol
Exact Mass990.34
IUPAC Namemethanamine;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoic acid;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]-N-methylbenzamide
SMILESCN.CNC(=O)c1ccc(N2C(=O)N(c3ccc(OC)cc3)Cc3cnc(NCC(F)(F)F)nc32)cc1.COc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(C(=O)O)cc3)C2=O)cc1
InChIInChI=1S/C23H21F3N6O3.C22H18F3N5O4.CH5N/c1-27-20(33)14-3-5-17(6-4-14)32-19-15(11-28-21(30-19)29-13-23(24,25)26)12-31(22(32)34)16-7-9-18(35-2)10-8-16;1-34-17-8-6-15(7-9-17)29-11-14-10-26-20(27-12-22(23,24)25)28-18(14)30(21(29)33)16-4-2-13(3-5-16)19(31)32;1-2/h3-11H,12-13H2,1-2H3,(H,27,33)(H,28,29,30);2-10H,11-12H2,1H3,(H,31,32)(H,26,27,28);2H2,1H3
InChIKeyLDEQVMMIPFVDLY-UHFFFAOYSA-N
XLogP8.11
TPSA233.60 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500990.92
LogP ≤ 58.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze methanamine;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoic acid;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]-N-methylbenzamide with MolForge

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Related Compounds

2,4-Bisanilinopyrimidine, 41
CID 44224096
2,4-Bisanilinopyrimidine, 42
CID 44224097
4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-[2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]benzamide
CID 44532689
Methyl 4-((5-fluoro-2-((4-phenoxyphenyl)amino)pyrimidin-4-yl)amino)benzoate
CID 163212183
(+/-)-3-[3-(2-fluoro-4-methoxy-phenyl)-4-methyl-2-oxo-7-phenylamino-3,4-dihydro-2H-pyrimido[4,5-d]pyrimidin-1-yl]-benzamide
CID 10074627
N-[3-[1-ethyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)benzamide
CID 11365521
4-[[5-Fluoro-4-(4-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid
CID 18768055
N-[3-[7-[4-(diethylaminomethoxymethyl)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide
CID 59127077
Bis(ethyl 4-(4-methoxyanilino)-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate);hydrochloride
CID 88322586
(3-Hydroxypiperidin-1-yl)-[4-[[4-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 141359102
Tert-butyl 4-[[4-[[4-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]amino]piperidine-1-carboxylate
CID 141359152
(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(5-carboxy-3-pyridinyl)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid
CID 142756267

Frequently Asked Questions

What is the IUPAC name of methanamine;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoic acid;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]-N-methylbenzamide?
The IUPAC name of methanamine;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoic acid;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]-N-methylbenzamide (CID 165020870) is methanamine;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoic acid;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]-N-methylbenzamide.
What is the SMILES notation for methanamine;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoic acid;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]-N-methylbenzamide?
The canonical SMILES for methanamine;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoic acid;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]-N-methylbenzamide is CN.CNC(=O)c1ccc(N2C(=O)N(c3ccc(OC)cc3)Cc3cnc(NCC(F)(F)F)nc32)cc1.COc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(C(=O)O)cc3)C2=O)cc1.
What is the InChIKey of methanamine;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoic acid;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]-N-methylbenzamide?
The InChIKey is LDEQVMMIPFVDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O3.C22H18F3N5O4.CH5N/c1-27-20(33)14-3-5-17(6-4-14)32-19-15(11-28-21(30-19)29-13-23(24,25)26)12-31(22(32)34)16-7-9-18(35-2)10-8-16;1-34-17-8-6-15(7-9-17)29-11-14-10-26-20(27-12-22(23,24)25)28-18(14)30(21(29)33)16-4-2-13(3-5-16)19(31)32;1-2/h3-11H,12-13H2,1-2H3,(H,27,33)(H,28,29,30);2-10H,11-12H2,1H3,(H,31,32)(H,26,27,28);2H2,1H3.
What are the key properties of methanamine;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoic acid;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]-N-methylbenzamide?
methanamine;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoic acid;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]-N-methylbenzamide has a molecular weight of 990.92 g/mol, XLogP of 8.11, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methanamine;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoic acid;4-[3-(4-methoxyphenyl)-2-oxo-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-1-yl]-N-methylbenzamide is sourced from PubChem (CID 165020870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).