2-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-5-[[(3R,4R)-4-ethoxy-1-pyridin-2-ylpyrrolidin-3-yl]amino]-3,6-diethylpyrimidin-4-one

C28H35F3N6O2 — CID 70030131

IUPAC2-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-5-[[(3R,4R)-4-ethoxy-1-pyridin-2-ylpyrrolidin-3-yl]amino]-3,6-diethylpyrimidin-4-one
SMILESCCO[C@@H]1CN(c2ccccn2)C[C@H]1Nc1c(CC)nc(-c2ccc(N(C)C)cc2C(F)(F)F)n(CC)c1=O
InChIInChI=1S/C28H35F3N6O2/c1-6-21-25(33-22-16-36(17-23(22)39-8-3)24-11-9-10-14-32-24)27(38)37(7-2)26(34-21)19-13-12-18(35(4)5)15-20(19)28(29,30)31/h9-15,22-23,33H,6-8,16-17H2,1-5H3/t22-,23-/m1/s1
InChIKeyZVMCNFPEKWDNHC-DHIUTWEWSA-N
MW544.62 g/mol
LogP4.68
Rot. Bonds9

About 2-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-5-[[(3R,4R)-4-ethoxy-1-pyridin-2-ylpyrrolidin-3-yl]amino]-3,6-diethylpyrimidin-4-one

2-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-5-[[(3R,4R)-4-ethoxy-1-pyridin-2-ylpyrrolidin-3-yl]amino]-3,6-diethylpyrimidin-4-one (PubChem CID 70030131) has the molecular formula C28H35F3N6O2 and a molecular weight of 544.62 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-5-[[(3R,4R)-4-ethoxy-1-pyridin-2-ylpyrrolidin-3-yl]amino]-3,6-diethylpyrimidin-4-one.

Molecular Properties

Compound Name2-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-5-[[(3R,4R)-4-ethoxy-1-pyridin-2-ylpyrrolidin-3-yl]amino]-3,6-diethylpyrimidin-4-one
PubChem CID70030131
Molecular FormulaC28H35F3N6O2
Molecular Weight544.62 g/mol
Exact Mass544.28
IUPAC Name2-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-5-[[(3R,4R)-4-ethoxy-1-pyridin-2-ylpyrrolidin-3-yl]amino]-3,6-diethylpyrimidin-4-one
SMILESCCO[C@@H]1CN(c2ccccn2)C[C@H]1Nc1c(CC)nc(-c2ccc(N(C)C)cc2C(F)(F)F)n(CC)c1=O
InChIInChI=1S/C28H35F3N6O2/c1-6-21-25(33-22-16-36(17-23(22)39-8-3)24-11-9-10-14-32-24)27(38)37(7-2)26(34-21)19-13-12-18(35(4)5)15-20(19)28(29,30)31/h9-15,22-23,33H,6-8,16-17H2,1-5H3/t22-,23-/m1/s1
InChIKeyZVMCNFPEKWDNHC-DHIUTWEWSA-N
XLogP4.68
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.62
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-5-[[(3R,4R)-4-ethoxy-1-pyridin-2-ylpyrrolidin-3-yl]amino]-3,6-diethylpyrimidin-4-one 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-(dimethylamino)-2-(trifluoromethyl)phenyl]-5-[[(3R,4R)-4-ethoxy-1-pyridin-2-ylpyrrolidin-3-yl]amino]-3,6-diethylpyrimidin-4-one?
The IUPAC name of 2-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-5-[[(3R,4R)-4-ethoxy-1-pyridin-2-ylpyrrolidin-3-yl]amino]-3,6-diethylpyrimidin-4-one (CID 70030131) is 2-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-5-[[(3R,4R)-4-ethoxy-1-pyridin-2-ylpyrrolidin-3-yl]amino]-3,6-diethylpyrimidin-4-one.
What is the SMILES notation for 2-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-5-[[(3R,4R)-4-ethoxy-1-pyridin-2-ylpyrrolidin-3-yl]amino]-3,6-diethylpyrimidin-4-one?
The canonical SMILES for 2-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-5-[[(3R,4R)-4-ethoxy-1-pyridin-2-ylpyrrolidin-3-yl]amino]-3,6-diethylpyrimidin-4-one is CCO[C@@H]1CN(c2ccccn2)C[C@H]1Nc1c(CC)nc(-c2ccc(N(C)C)cc2C(F)(F)F)n(CC)c1=O.
What is the InChIKey of 2-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-5-[[(3R,4R)-4-ethoxy-1-pyridin-2-ylpyrrolidin-3-yl]amino]-3,6-diethylpyrimidin-4-one?
The InChIKey is ZVMCNFPEKWDNHC-DHIUTWEWSA-N. The full InChI is InChI=1S/C28H35F3N6O2/c1-6-21-25(33-22-16-36(17-23(22)39-8-3)24-11-9-10-14-32-24)27(38)37(7-2)26(34-21)19-13-12-18(35(4)5)15-20(19)28(29,30)31/h9-15,22-23,33H,6-8,16-17H2,1-5H3/t22-,23-/m1/s1.
What are the key properties of 2-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-5-[[(3R,4R)-4-ethoxy-1-pyridin-2-ylpyrrolidin-3-yl]amino]-3,6-diethylpyrimidin-4-one?
2-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-5-[[(3R,4R)-4-ethoxy-1-pyridin-2-ylpyrrolidin-3-yl]amino]-3,6-diethylpyrimidin-4-one has a molecular weight of 544.62 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-5-[[(3R,4R)-4-ethoxy-1-pyridin-2-ylpyrrolidin-3-yl]amino]-3,6-diethylpyrimidin-4-one is sourced from PubChem (CID 70030131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).