N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-4,4-difluoro-1-methylcyclohexane-1-carboxamide

C25H33ClF2N4O3 — CID 166935410

IUPACN-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-4,4-difluoro-1-methylcyclohexane-1-carboxamide
SMILESC[C@@H]1C[C@H](N2C(=O)C[C@@](C)(c3cccc(NC(=O)C4(C)CCC(F)(F)CC4)c3Cl)N=C2N)CCO1
InChIInChI=1S/C25H33ClF2N4O3/c1-15-13-16(7-12-35-15)32-19(33)14-24(3,31-22(32)29)17-5-4-6-18(20(17)26)30-21(34)23(2)8-10-25(27,28)11-9-23/h4-6,15-16H,7-14H2,1-3H3,(H2,29,31)(H,30,34)/t15-,16-,24+/m1/s1
InChIKeyYGKZWXMHUVTGOW-JOWJHRDDSA-N
MW511.01 g/mol
LogP4.82
Rot. Bonds4

About N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-4,4-difluoro-1-methylcyclohexane-1-carboxamide

N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-4,4-difluoro-1-methylcyclohexane-1-carboxamide (PubChem CID 166935410) has the molecular formula C25H33ClF2N4O3 and a molecular weight of 511.01 g/mol. Its IUPAC name is N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-4,4-difluoro-1-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-4,4-difluoro-1-methylcyclohexane-1-carboxamide
PubChem CID166935410
Molecular FormulaC25H33ClF2N4O3
Molecular Weight511.01 g/mol
Exact Mass510.22
IUPAC NameN-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-4,4-difluoro-1-methylcyclohexane-1-carboxamide
SMILESC[C@@H]1C[C@H](N2C(=O)C[C@@](C)(c3cccc(NC(=O)C4(C)CCC(F)(F)CC4)c3Cl)N=C2N)CCO1
InChIInChI=1S/C25H33ClF2N4O3/c1-15-13-16(7-12-35-15)32-19(33)14-24(3,31-22(32)29)17-5-4-6-18(20(17)26)30-21(34)23(2)8-10-25(27,28)11-9-23/h4-6,15-16H,7-14H2,1-3H3,(H2,29,31)(H,30,34)/t15-,16-,24+/m1/s1
InChIKeyYGKZWXMHUVTGOW-JOWJHRDDSA-N
XLogP4.82
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.01
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-4,4-difluoro-1-methylcyclohexane-1-carboxamide with MolForge

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Related Compounds

N-[3-[(4S)-2-amino-4-methyl-1-[(2S,4S)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-3,5,7-trifluoroadamantane-1-carboxamide
CID 162679546
N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 166935585
N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-3-chloro-2-fluorobenzamide;hydrochloride
CID 175770736
N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-2,3-dihydro-1H-indene-2-carboxamide
CID 166935413
N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-4-(dimethylamino)butanamide
CID 166935424
N-[3-[(4S)-2-amino-4-methyl-6-oxo-1-[(2R,4S)-2-(trifluoromethyl)oxan-4-yl]-5H-pyrimidin-4-yl]-2-chlorophenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide
CID 166935468
N-[3-[(4S)-2-amino-1-cyclohexyl-4-methyl-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide
CID 166935411
tert-butyl N-[(4S)-4-(3-amino-2-chlorophenyl)-4-methyl-1-[(2S,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-2-yl]carbamate
CID 175736555
benzyl N-[2-chloro-3-[(4S)-4-methyl-1-[(2S,4R)-2-methyloxan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-4-yl]phenyl]carbamate
CID 175736563
N-[3-[(4S)-2-amino-1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-4-methyl-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-3-chlorobicyclo[1.1.1]pentane-1-carboxamide
CID 166935479
(6S)-2-amino-6-(3-anilino-2-chlorophenyl)-6-methyl-3-[(3S)-oxolan-3-yl]-5H-pyrimidin-4-one
CID 139574306
(6S)-2-amino-6-[3-[[6-(2-fluoro-2-methylpropoxy)-3-pyridinyl]amino]-2-methylphenyl]-6-methyl-3-[(2R,4R)-2-methyloxan-4-yl]-5H-pyrimidin-4-one
CID 156666046

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-4,4-difluoro-1-methylcyclohexane-1-carboxamide?
The IUPAC name of N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-4,4-difluoro-1-methylcyclohexane-1-carboxamide (CID 166935410) is N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-4,4-difluoro-1-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-4,4-difluoro-1-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-4,4-difluoro-1-methylcyclohexane-1-carboxamide is C[C@@H]1C[C@H](N2C(=O)C[C@@](C)(c3cccc(NC(=O)C4(C)CCC(F)(F)CC4)c3Cl)N=C2N)CCO1.
What is the InChIKey of N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-4,4-difluoro-1-methylcyclohexane-1-carboxamide?
The InChIKey is YGKZWXMHUVTGOW-JOWJHRDDSA-N. The full InChI is InChI=1S/C25H33ClF2N4O3/c1-15-13-16(7-12-35-15)32-19(33)14-24(3,31-22(32)29)17-5-4-6-18(20(17)26)30-21(34)23(2)8-10-25(27,28)11-9-23/h4-6,15-16H,7-14H2,1-3H3,(H2,29,31)(H,30,34)/t15-,16-,24+/m1/s1.
What are the key properties of N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-4,4-difluoro-1-methylcyclohexane-1-carboxamide?
N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-4,4-difluoro-1-methylcyclohexane-1-carboxamide has a molecular weight of 511.01 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-4,4-difluoro-1-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 166935410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).