(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-3-cyclopentyl-6-methyl-5-propan-2-yl-1H-pyrimidin-2-one;N-methylformamide

C27H42ClN3O2 — CID 145097238

IUPAC(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-3-cyclopentyl-6-methyl-5-propan-2-yl-1H-pyrimidin-2-one;N-methylformamide
SMILESCC(C)C1=CN(C2CCCC2)C(=O)N[C@@]1(C)c1ccc(CCC(C)(C)C)c(Cl)c1.CNC=O
InChIInChI=1S/C25H37ClN2O.C2H5NO/c1-17(2)21-16-28(20-9-7-8-10-20)23(29)27-25(21,6)19-12-11-18(22(26)15-19)13-14-24(3,4)5;1-3-2-4/h11-12,15-17,20H,7-10,13-14H2,1-6H3,(H,27,29);2H,1H3,(H,3,4)/t25-;/m0./s1
InChIKeyFBZWNJPWCKSBIL-UQIIZPHYSA-N
MW476.11 g/mol
LogP6.40
Rot. Bonds6

About (6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-3-cyclopentyl-6-methyl-5-propan-2-yl-1H-pyrimidin-2-one;N-methylformamide

(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-3-cyclopentyl-6-methyl-5-propan-2-yl-1H-pyrimidin-2-one;N-methylformamide (PubChem CID 145097238) has the molecular formula C27H42ClN3O2 and a molecular weight of 476.11 g/mol. Its IUPAC name is (6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-3-cyclopentyl-6-methyl-5-propan-2-yl-1H-pyrimidin-2-one;N-methylformamide.

Molecular Properties

Compound Name(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-3-cyclopentyl-6-methyl-5-propan-2-yl-1H-pyrimidin-2-one;N-methylformamide
PubChem CID145097238
Molecular FormulaC27H42ClN3O2
Molecular Weight476.11 g/mol
Exact Mass475.30
IUPAC Name(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-3-cyclopentyl-6-methyl-5-propan-2-yl-1H-pyrimidin-2-one;N-methylformamide
SMILESCC(C)C1=CN(C2CCCC2)C(=O)N[C@@]1(C)c1ccc(CCC(C)(C)C)c(Cl)c1.CNC=O
InChIInChI=1S/C25H37ClN2O.C2H5NO/c1-17(2)21-16-28(20-9-7-8-10-20)23(29)27-25(21,6)19-12-11-18(22(26)15-19)13-14-24(3,4)5;1-3-2-4/h11-12,15-17,20H,7-10,13-14H2,1-6H3,(H,27,29);2H,1H3,(H,3,4)/t25-;/m0./s1
InChIKeyFBZWNJPWCKSBIL-UQIIZPHYSA-N
XLogP6.40
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.11
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]cyclopentane-1-carboxylic acid
CID 121465672
2-[(4R)-4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]-2-oxopyrrolidin-1-yl]acetic acid
CID 121467448
4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 162314989
4-[6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]butanoic acid
CID 121467408
4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]-4-methylhex-5-enoic acid
CID 121467467
(4S)-4-[4-(3-amino-3-methylbutyl)-3-chlorophenyl]-5-butan-2-yl-4-methyl-1,3-dihydropyrimidin-2-one;cyclopentanecarbaldehyde;N-methylmethanamine
CID 145097300
5-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]-2-fluorobenzoic acid
CID 121465648
4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-cyclohexyl-6-methyl-2-oxo-1H-pyrimidin-3-yl]butanoic acid
CID 121467302
3-[(6R)-6-[3-chloro-4-(2-cyclobutylethyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid
CID 121467439
4-[[(6S)-6-[4-(3,3-dimethylbutyl)-3-hydroxyphenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]methyl]benzaldehyde;methanol
CID 145097277
2-[(6S)-5-butan-2-yl-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-ethyl-2-oxo-1H-pyrimidin-3-yl]spiro[3.3]heptane-6-carboxylic acid
CID 121404283
4-[(6R)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-5-(oxan-4-yl)-2-oxo-1H-pyrimidin-3-yl]butanoic acid
CID 121467422

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-3-cyclopentyl-6-methyl-5-propan-2-yl-1H-pyrimidin-2-one;N-methylformamide?
The IUPAC name of (6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-3-cyclopentyl-6-methyl-5-propan-2-yl-1H-pyrimidin-2-one;N-methylformamide (CID 145097238) is (6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-3-cyclopentyl-6-methyl-5-propan-2-yl-1H-pyrimidin-2-one;N-methylformamide.
What is the SMILES notation for (6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-3-cyclopentyl-6-methyl-5-propan-2-yl-1H-pyrimidin-2-one;N-methylformamide?
The canonical SMILES for (6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-3-cyclopentyl-6-methyl-5-propan-2-yl-1H-pyrimidin-2-one;N-methylformamide is CC(C)C1=CN(C2CCCC2)C(=O)N[C@@]1(C)c1ccc(CCC(C)(C)C)c(Cl)c1.CNC=O.
What is the InChIKey of (6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-3-cyclopentyl-6-methyl-5-propan-2-yl-1H-pyrimidin-2-one;N-methylformamide?
The InChIKey is FBZWNJPWCKSBIL-UQIIZPHYSA-N. The full InChI is InChI=1S/C25H37ClN2O.C2H5NO/c1-17(2)21-16-28(20-9-7-8-10-20)23(29)27-25(21,6)19-12-11-18(22(26)15-19)13-14-24(3,4)5;1-3-2-4/h11-12,15-17,20H,7-10,13-14H2,1-6H3,(H,27,29);2H,1H3,(H,3,4)/t25-;/m0./s1.
What are the key properties of (6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-3-cyclopentyl-6-methyl-5-propan-2-yl-1H-pyrimidin-2-one;N-methylformamide?
(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-3-cyclopentyl-6-methyl-5-propan-2-yl-1H-pyrimidin-2-one;N-methylformamide has a molecular weight of 476.11 g/mol, XLogP of 6.40, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-3-cyclopentyl-6-methyl-5-propan-2-yl-1H-pyrimidin-2-one;N-methylformamide is sourced from PubChem (CID 145097238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).