2-[4-chloro-6-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid

C31H30ClN5O4 — CID 11192395

IUPAC2-[4-chloro-6-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESCN(CC(=O)N1CCCC1)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc(Cl)c1CC(=O)O
InChIInChI=1S/C31H30ClN5O4/c1-36(19-27(38)37-14-4-5-15-37)30-25(18-28(39)40)29(32)34-26(35-30)16-20-8-12-24(13-9-20)33-31(41)23-11-10-21-6-2-3-7-22(21)17-23/h2-3,6-13,17H,4-5,14-16,18-19H2,1H3,(H,33,41)(H,39,40)
InChIKeyJCCWVFAUVIWOGL-UHFFFAOYSA-N
MW572.07 g/mol
LogP4.81
Rot. Bonds9

About 2-[4-chloro-6-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid

2-[4-chloro-6-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid (PubChem CID 11192395) has the molecular formula C31H30ClN5O4 and a molecular weight of 572.07 g/mol. Its IUPAC name is 2-[4-chloro-6-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-6-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
PubChem CID11192395
Molecular FormulaC31H30ClN5O4
Molecular Weight572.07 g/mol
Exact Mass571.20
IUPAC Name2-[4-chloro-6-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESCN(CC(=O)N1CCCC1)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc(Cl)c1CC(=O)O
InChIInChI=1S/C31H30ClN5O4/c1-36(19-27(38)37-14-4-5-15-37)30-25(18-28(39)40)29(32)34-26(35-30)16-20-8-12-24(13-9-20)33-31(41)23-11-10-21-6-2-3-7-22(21)17-23/h2-3,6-13,17H,4-5,14-16,18-19H2,1H3,(H,33,41)(H,39,40)
InChIKeyJCCWVFAUVIWOGL-UHFFFAOYSA-N
XLogP4.81
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.07
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-chloro-6-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid 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 2-[4-chloro-6-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4-chloro-6-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid (CID 11192395) is 2-[4-chloro-6-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-chloro-6-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-chloro-6-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid is CN(CC(=O)N1CCCC1)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc(Cl)c1CC(=O)O.
What is the InChIKey of 2-[4-chloro-6-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?
The InChIKey is JCCWVFAUVIWOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN5O4/c1-36(19-27(38)37-14-4-5-15-37)30-25(18-28(39)40)29(32)34-26(35-30)16-20-8-12-24(13-9-20)33-31(41)23-11-10-21-6-2-3-7-22(21)17-23/h2-3,6-13,17H,4-5,14-16,18-19H2,1H3,(H,33,41)(H,39,40).
What are the key properties of 2-[4-chloro-6-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?
2-[4-chloro-6-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid has a molecular weight of 572.07 g/mol, XLogP of 4.81, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 11192395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).