(6S)-2-amino-6-[2-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-methyl-3-(oxan-4-yl)-5H-pyrimidin-4-one

C24H28ClN3O3 — CID 167537919

IUPAC(6S)-2-amino-6-[2-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-methyl-3-(oxan-4-yl)-5H-pyrimidin-4-one
SMILESCOc1ccc(Cc2cccc([C@]3(C)CC(=O)N(C4CCOCC4)C(N)=N3)c2Cl)cc1
InChIInChI=1S/C24H28ClN3O3/c1-24(15-21(29)28(23(26)27-24)18-10-12-31-13-11-18)20-5-3-4-17(22(20)25)14-16-6-8-19(30-2)9-7-16/h3-9,18H,10-15H2,1-2H3,(H2,26,27)/t24-/m0/s1
InChIKeyAUGCKPCWWIAAHF-DEOSSOPVSA-N
MW441.96 g/mol
LogP3.88
Rot. Bonds5

About (6S)-2-amino-6-[2-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-methyl-3-(oxan-4-yl)-5H-pyrimidin-4-one

(6S)-2-amino-6-[2-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-methyl-3-(oxan-4-yl)-5H-pyrimidin-4-one (PubChem CID 167537919) has the molecular formula C24H28ClN3O3 and a molecular weight of 441.96 g/mol. Its IUPAC name is (6S)-2-amino-6-[2-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-methyl-3-(oxan-4-yl)-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-6-[2-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-methyl-3-(oxan-4-yl)-5H-pyrimidin-4-one
PubChem CID167537919
Molecular FormulaC24H28ClN3O3
Molecular Weight441.96 g/mol
Exact Mass441.18
IUPAC Name(6S)-2-amino-6-[2-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-methyl-3-(oxan-4-yl)-5H-pyrimidin-4-one
SMILESCOc1ccc(Cc2cccc([C@]3(C)CC(=O)N(C4CCOCC4)C(N)=N3)c2Cl)cc1
InChIInChI=1S/C24H28ClN3O3/c1-24(15-21(29)28(23(26)27-24)18-10-12-31-13-11-18)20-5-3-4-17(22(20)25)14-16-6-8-19(30-2)9-7-16/h3-9,18H,10-15H2,1-2H3,(H2,26,27)/t24-/m0/s1
InChIKeyAUGCKPCWWIAAHF-DEOSSOPVSA-N
XLogP3.88
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-[2-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-methyl-3-(oxan-4-yl)-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-6-[2-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-methyl-3-(oxan-4-yl)-5H-pyrimidin-4-one (CID 167537919) is (6S)-2-amino-6-[2-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-methyl-3-(oxan-4-yl)-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-6-[2-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-methyl-3-(oxan-4-yl)-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-6-[2-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-methyl-3-(oxan-4-yl)-5H-pyrimidin-4-one is COc1ccc(Cc2cccc([C@]3(C)CC(=O)N(C4CCOCC4)C(N)=N3)c2Cl)cc1.
What is the InChIKey of (6S)-2-amino-6-[2-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-methyl-3-(oxan-4-yl)-5H-pyrimidin-4-one?
The InChIKey is AUGCKPCWWIAAHF-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H28ClN3O3/c1-24(15-21(29)28(23(26)27-24)18-10-12-31-13-11-18)20-5-3-4-17(22(20)25)14-16-6-8-19(30-2)9-7-16/h3-9,18H,10-15H2,1-2H3,(H2,26,27)/t24-/m0/s1.
What are the key properties of (6S)-2-amino-6-[2-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-methyl-3-(oxan-4-yl)-5H-pyrimidin-4-one?
(6S)-2-amino-6-[2-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-methyl-3-(oxan-4-yl)-5H-pyrimidin-4-one has a molecular weight of 441.96 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-[2-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-methyl-3-(oxan-4-yl)-5H-pyrimidin-4-one is sourced from PubChem (CID 167537919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).