(6S)-2-amino-3-[[3-[4-(3-chlorophenyl)-2-oxopyrrolidin-1-yl]phenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one

C25H29ClN4O2 — CID 71738790

IUPAC(6S)-2-amino-3-[[3-[4-(3-chlorophenyl)-2-oxopyrrolidin-1-yl]phenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one
SMILESCC(C)[C@]1(C)CC(=O)N(Cc2cccc(N3CC(c4cccc(Cl)c4)CC3=O)c2)C(N)=N1
InChIInChI=1S/C25H29ClN4O2/c1-16(2)25(3)13-23(32)30(24(27)28-25)14-17-6-4-9-21(10-17)29-15-19(12-22(29)31)18-7-5-8-20(26)11-18/h4-11,16,19H,12-15H2,1-3H3,(H2,27,28)/t19?,25-/m0/s1
InChIKeyNKKZPHNBIDCYOD-BIAFCPFJSA-N
MW452.99 g/mol
LogP4.32
Rot. Bonds5

About (6S)-2-amino-3-[[3-[4-(3-chlorophenyl)-2-oxopyrrolidin-1-yl]phenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one

(6S)-2-amino-3-[[3-[4-(3-chlorophenyl)-2-oxopyrrolidin-1-yl]phenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one (PubChem CID 71738790) has the molecular formula C25H29ClN4O2 and a molecular weight of 452.99 g/mol. Its IUPAC name is (6S)-2-amino-3-[[3-[4-(3-chlorophenyl)-2-oxopyrrolidin-1-yl]phenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-3-[[3-[4-(3-chlorophenyl)-2-oxopyrrolidin-1-yl]phenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one
PubChem CID71738790
Molecular FormulaC25H29ClN4O2
Molecular Weight452.99 g/mol
Exact Mass452.20
IUPAC Name(6S)-2-amino-3-[[3-[4-(3-chlorophenyl)-2-oxopyrrolidin-1-yl]phenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one
SMILESCC(C)[C@]1(C)CC(=O)N(Cc2cccc(N3CC(c4cccc(Cl)c4)CC3=O)c2)C(N)=N1
InChIInChI=1S/C25H29ClN4O2/c1-16(2)25(3)13-23(32)30(24(27)28-25)14-17-6-4-9-21(10-17)29-15-19(12-22(29)31)18-7-5-8-20(26)11-18/h4-11,16,19H,12-15H2,1-3H3,(H2,27,28)/t19?,25-/m0/s1
InChIKeyNKKZPHNBIDCYOD-BIAFCPFJSA-N
XLogP4.32
TPSA79.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.99
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6S)-2-amino-3-[[3-[4-(3-chlorophenyl)-2-oxopyrrolidin-1-yl]phenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-3-[[3-[4-(3-chlorophenyl)-2-oxopyrrolidin-1-yl]phenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-3-[[3-[4-(3-chlorophenyl)-2-oxopyrrolidin-1-yl]phenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one (CID 71738790) is (6S)-2-amino-3-[[3-[4-(3-chlorophenyl)-2-oxopyrrolidin-1-yl]phenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-3-[[3-[4-(3-chlorophenyl)-2-oxopyrrolidin-1-yl]phenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-3-[[3-[4-(3-chlorophenyl)-2-oxopyrrolidin-1-yl]phenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one is CC(C)[C@]1(C)CC(=O)N(Cc2cccc(N3CC(c4cccc(Cl)c4)CC3=O)c2)C(N)=N1.
What is the InChIKey of (6S)-2-amino-3-[[3-[4-(3-chlorophenyl)-2-oxopyrrolidin-1-yl]phenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one?
The InChIKey is NKKZPHNBIDCYOD-BIAFCPFJSA-N. The full InChI is InChI=1S/C25H29ClN4O2/c1-16(2)25(3)13-23(32)30(24(27)28-25)14-17-6-4-9-21(10-17)29-15-19(12-22(29)31)18-7-5-8-20(26)11-18/h4-11,16,19H,12-15H2,1-3H3,(H2,27,28)/t19?,25-/m0/s1.
What are the key properties of (6S)-2-amino-3-[[3-[4-(3-chlorophenyl)-2-oxopyrrolidin-1-yl]phenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one?
(6S)-2-amino-3-[[3-[4-(3-chlorophenyl)-2-oxopyrrolidin-1-yl]phenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one has a molecular weight of 452.99 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-3-[[3-[4-(3-chlorophenyl)-2-oxopyrrolidin-1-yl]phenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one is sourced from PubChem (CID 71738790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).