(6S)-2-amino-6-(3-anilino-2-chlorophenyl)-6-methyl-3-[(3S)-oxolan-3-yl]-5H-pyrimidin-4-one

C21H23ClN4O2 — CID 139574306

IUPAC(6S)-2-amino-6-(3-anilino-2-chlorophenyl)-6-methyl-3-[(3S)-oxolan-3-yl]-5H-pyrimidin-4-one
SMILESC[C@@]1(c2cccc(Nc3ccccc3)c2Cl)CC(=O)N([C@H]2CCOC2)C(N)=N1
InChIInChI=1S/C21H23ClN4O2/c1-21(12-18(27)26(20(23)25-21)15-10-11-28-13-15)16-8-5-9-17(19(16)22)24-14-6-3-2-4-7-14/h2-9,15,24H,10-13H2,1H3,(H2,23,25)/t15-,21-/m0/s1
InChIKeyZJEWPTSSZRIKQF-BTYIYWSLSA-N
MW398.89 g/mol
LogP3.63
Rot. Bonds4

About (6S)-2-amino-6-(3-anilino-2-chlorophenyl)-6-methyl-3-[(3S)-oxolan-3-yl]-5H-pyrimidin-4-one

(6S)-2-amino-6-(3-anilino-2-chlorophenyl)-6-methyl-3-[(3S)-oxolan-3-yl]-5H-pyrimidin-4-one (PubChem CID 139574306) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is (6S)-2-amino-6-(3-anilino-2-chlorophenyl)-6-methyl-3-[(3S)-oxolan-3-yl]-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-6-(3-anilino-2-chlorophenyl)-6-methyl-3-[(3S)-oxolan-3-yl]-5H-pyrimidin-4-one
PubChem CID139574306
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC Name(6S)-2-amino-6-(3-anilino-2-chlorophenyl)-6-methyl-3-[(3S)-oxolan-3-yl]-5H-pyrimidin-4-one
SMILESC[C@@]1(c2cccc(Nc3ccccc3)c2Cl)CC(=O)N([C@H]2CCOC2)C(N)=N1
InChIInChI=1S/C21H23ClN4O2/c1-21(12-18(27)26(20(23)25-21)15-10-11-28-13-15)16-8-5-9-17(19(16)22)24-14-6-3-2-4-7-14/h2-9,15,24H,10-13H2,1H3,(H2,23,25)/t15-,21-/m0/s1
InChIKeyZJEWPTSSZRIKQF-BTYIYWSLSA-N
XLogP3.63
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(6S)-2-amino-6-[3-[(2-tert-butylpyrimidin-5-yl)amino]-2-chlorophenyl]-3-(4,4-dimethylcyclohexyl)-6-methyl-5H-pyrimidin-4-one
CID 156666024
(6S)-2-amino-6-[2-chloro-3-[(4-fluorophenyl)methyl]phenyl]-6-methyl-3-[(3S)-oxan-3-yl]-5H-pyrimidin-4-one
CID 167534498
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
(6S)-2-amino-6-[2-chloro-3-[(6-methyl-3-pyridinyl)amino]phenyl]-6-methyl-3-[(1S,3R,5R)-1-methyl-8-oxabicyclo[3.2.1]octan-3-yl]-5H-pyrimidin-4-one
CID 156666059
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
tert-butyl N-[(4S)-4-[2-chloro-3-[4-(trifluoromethyl)anilino]phenyl]-4-methyl-1-(oxan-4-yl)-6-oxo-5H-pyrimidin-2-yl]carbamate
CID 163405610
(6S)-2-amino-6-[2-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-methyl-3-(oxan-4-yl)-5H-pyrimidin-4-one
CID 167537919
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
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]-3-chloro-2-fluorobenzamide;hydrochloride
CID 175770736
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
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

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-(3-anilino-2-chlorophenyl)-6-methyl-3-[(3S)-oxolan-3-yl]-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-6-(3-anilino-2-chlorophenyl)-6-methyl-3-[(3S)-oxolan-3-yl]-5H-pyrimidin-4-one (CID 139574306) is (6S)-2-amino-6-(3-anilino-2-chlorophenyl)-6-methyl-3-[(3S)-oxolan-3-yl]-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-6-(3-anilino-2-chlorophenyl)-6-methyl-3-[(3S)-oxolan-3-yl]-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-6-(3-anilino-2-chlorophenyl)-6-methyl-3-[(3S)-oxolan-3-yl]-5H-pyrimidin-4-one is C[C@@]1(c2cccc(Nc3ccccc3)c2Cl)CC(=O)N([C@H]2CCOC2)C(N)=N1.
What is the InChIKey of (6S)-2-amino-6-(3-anilino-2-chlorophenyl)-6-methyl-3-[(3S)-oxolan-3-yl]-5H-pyrimidin-4-one?
The InChIKey is ZJEWPTSSZRIKQF-BTYIYWSLSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-21(12-18(27)26(20(23)25-21)15-10-11-28-13-15)16-8-5-9-17(19(16)22)24-14-6-3-2-4-7-14/h2-9,15,24H,10-13H2,1H3,(H2,23,25)/t15-,21-/m0/s1.
What are the key properties of (6S)-2-amino-6-(3-anilino-2-chlorophenyl)-6-methyl-3-[(3S)-oxolan-3-yl]-5H-pyrimidin-4-one?
(6S)-2-amino-6-(3-anilino-2-chlorophenyl)-6-methyl-3-[(3S)-oxolan-3-yl]-5H-pyrimidin-4-one has a molecular weight of 398.89 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-(3-anilino-2-chlorophenyl)-6-methyl-3-[(3S)-oxolan-3-yl]-5H-pyrimidin-4-one is sourced from PubChem (CID 139574306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).