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

C27H33F3N6O2 — CID 70032440

IUPAC2-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-5-[[(3R,4S)-4-ethoxy-1-pyridin-2-ylpyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one
SMILESCCO[C@H]1CN(c2ccccn2)C[C@H]1Nc1c(C)nc(-c2ccc(N(C)C)cc2C(F)(F)F)n(CC)c1=O
InChIInChI=1S/C27H33F3N6O2/c1-6-36-25(19-12-11-18(34(4)5)14-20(19)27(28,29)30)32-17(3)24(26(36)37)33-21-15-35(16-22(21)38-7-2)23-10-8-9-13-31-23/h8-14,21-22,33H,6-7,15-16H2,1-5H3/t21-,22+/m1/s1
InChIKeyVHOORBHIWDEBPN-YADHBBJMSA-N
MW530.60 g/mol
LogP4.42
Rot. Bonds8

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

2-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-5-[[(3R,4S)-4-ethoxy-1-pyridin-2-ylpyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one (PubChem CID 70032440) has the molecular formula C27H33F3N6O2 and a molecular weight of 530.60 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-ethyl-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-5-[[(3R,4S)-4-ethoxy-1-pyridin-2-ylpyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one
PubChem CID70032440
Molecular FormulaC27H33F3N6O2
Molecular Weight530.60 g/mol
Exact Mass530.26
IUPAC Name2-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-5-[[(3R,4S)-4-ethoxy-1-pyridin-2-ylpyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one
SMILESCCO[C@H]1CN(c2ccccn2)C[C@H]1Nc1c(C)nc(-c2ccc(N(C)C)cc2C(F)(F)F)n(CC)c1=O
InChIInChI=1S/C27H33F3N6O2/c1-6-36-25(19-12-11-18(34(4)5)14-20(19)27(28,29)30)32-17(3)24(26(36)37)33-21-15-35(16-22(21)38-7-2)23-10-8-9-13-31-23/h8-14,21-22,33H,6-7,15-16H2,1-5H3/t21-,22+/m1/s1
InChIKeyVHOORBHIWDEBPN-YADHBBJMSA-N
XLogP4.42
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-5-[[(3R,4S)-4-ethoxy-1-pyridin-2-ylpyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one with MolForge

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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-ethyl-6-methylpyrimidin-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-ethyl-6-methylpyrimidin-4-one (CID 70032440) is 2-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-5-[[(3R,4S)-4-ethoxy-1-pyridin-2-ylpyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-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-ethyl-6-methylpyrimidin-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-ethyl-6-methylpyrimidin-4-one is CCO[C@H]1CN(c2ccccn2)C[C@H]1Nc1c(C)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,4S)-4-ethoxy-1-pyridin-2-ylpyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one?
The InChIKey is VHOORBHIWDEBPN-YADHBBJMSA-N. The full InChI is InChI=1S/C27H33F3N6O2/c1-6-36-25(19-12-11-18(34(4)5)14-20(19)27(28,29)30)32-17(3)24(26(36)37)33-21-15-35(16-22(21)38-7-2)23-10-8-9-13-31-23/h8-14,21-22,33H,6-7,15-16H2,1-5H3/t21-,22+/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-ethyl-6-methylpyrimidin-4-one?
2-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-5-[[(3R,4S)-4-ethoxy-1-pyridin-2-ylpyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one has a molecular weight of 530.60 g/mol, XLogP of 4.42, 8 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-ethyl-6-methylpyrimidin-4-one is sourced from PubChem (CID 70032440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).