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

C26H31F3N6O2 — CID 10311511

IUPAC2-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-5-[[(3R,4S)-4-ethoxy-1-pyridin-2-ylpyrrolidin-3-yl]amino]-3,6-dimethylpyrimidin-4-one
SMILESCCO[C@H]1CN(c2ccccn2)C[C@H]1Nc1c(C)nc(-c2ccc(N(C)C)cc2C(F)(F)F)n(C)c1=O
InChIInChI=1S/C26H31F3N6O2/c1-6-37-21-15-35(22-9-7-8-12-30-22)14-20(21)32-23-16(2)31-24(34(5)25(23)36)18-11-10-17(33(3)4)13-19(18)26(27,28)29/h7-13,20-21,32H,6,14-15H2,1-5H3/t20-,21+/m1/s1
InChIKeyFQZLZMRCJKPVAA-RTWAWAEBSA-N
MW516.57 g/mol
LogP3.94
Rot. Bonds7

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

2-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-5-[[(3R,4S)-4-ethoxy-1-pyridin-2-ylpyrrolidin-3-yl]amino]-3,6-dimethylpyrimidin-4-one (PubChem CID 10311511) has the molecular formula C26H31F3N6O2 and a molecular weight of 516.57 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-5-[[(3R,4S)-4-ethoxy-1-pyridin-2-ylpyrrolidin-3-yl]amino]-3,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name2-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-5-[[(3R,4S)-4-ethoxy-1-pyridin-2-ylpyrrolidin-3-yl]amino]-3,6-dimethylpyrimidin-4-one
PubChem CID10311511
Molecular FormulaC26H31F3N6O2
Molecular Weight516.57 g/mol
Exact Mass516.25
IUPAC Name2-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-5-[[(3R,4S)-4-ethoxy-1-pyridin-2-ylpyrrolidin-3-yl]amino]-3,6-dimethylpyrimidin-4-one
SMILESCCO[C@H]1CN(c2ccccn2)C[C@H]1Nc1c(C)nc(-c2ccc(N(C)C)cc2C(F)(F)F)n(C)c1=O
InChIInChI=1S/C26H31F3N6O2/c1-6-37-21-15-35(22-9-7-8-12-30-22)14-20(21)32-23-16(2)31-24(34(5)25(23)36)18-11-10-17(33(3)4)13-19(18)26(27,28)29/h7-13,20-21,32H,6,14-15H2,1-5H3/t20-,21+/m1/s1
InChIKeyFQZLZMRCJKPVAA-RTWAWAEBSA-N
XLogP3.94
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.57
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-5-[[(3R,4S)-4-ethoxy-1-pyridin-2-ylpyrrolidin-3-yl]amino]-3,6-dimethylpyrimidin-4-one?
The IUPAC name of 2-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-5-[[(3R,4S)-4-ethoxy-1-pyridin-2-ylpyrrolidin-3-yl]amino]-3,6-dimethylpyrimidin-4-one (CID 10311511) is 2-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-5-[[(3R,4S)-4-ethoxy-1-pyridin-2-ylpyrrolidin-3-yl]amino]-3,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 2-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-5-[[(3R,4S)-4-ethoxy-1-pyridin-2-ylpyrrolidin-3-yl]amino]-3,6-dimethylpyrimidin-4-one?
The canonical SMILES for 2-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-5-[[(3R,4S)-4-ethoxy-1-pyridin-2-ylpyrrolidin-3-yl]amino]-3,6-dimethylpyrimidin-4-one is CCO[C@H]1CN(c2ccccn2)C[C@H]1Nc1c(C)nc(-c2ccc(N(C)C)cc2C(F)(F)F)n(C)c1=O.
What is the InChIKey of 2-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-5-[[(3R,4S)-4-ethoxy-1-pyridin-2-ylpyrrolidin-3-yl]amino]-3,6-dimethylpyrimidin-4-one?
The InChIKey is FQZLZMRCJKPVAA-RTWAWAEBSA-N. The full InChI is InChI=1S/C26H31F3N6O2/c1-6-37-21-15-35(22-9-7-8-12-30-22)14-20(21)32-23-16(2)31-24(34(5)25(23)36)18-11-10-17(33(3)4)13-19(18)26(27,28)29/h7-13,20-21,32H,6,14-15H2,1-5H3/t20-,21+/m1/s1.
What are the key properties of 2-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-5-[[(3R,4S)-4-ethoxy-1-pyridin-2-ylpyrrolidin-3-yl]amino]-3,6-dimethylpyrimidin-4-one?
2-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-5-[[(3R,4S)-4-ethoxy-1-pyridin-2-ylpyrrolidin-3-yl]amino]-3,6-dimethylpyrimidin-4-one has a molecular weight of 516.57 g/mol, XLogP of 3.94, 7 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,4S)-4-ethoxy-1-pyridin-2-ylpyrrolidin-3-yl]amino]-3,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 10311511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).