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

C31H31N5O4 — CID 11398563

IUPAC2-[4-[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)ncc1CC(=O)O
InChIInChI=1S/C31H31N5O4/c1-35(20-28(37)36-14-4-5-15-36)30-25(18-29(38)39)19-32-27(34-30)16-21-8-12-26(13-9-21)33-31(40)24-11-10-22-6-2-3-7-23(22)17-24/h2-3,6-13,17,19H,4-5,14-16,18,20H2,1H3,(H,33,40)(H,38,39)
InChIKeyMGOYNGXEMSANKG-UHFFFAOYSA-N
MW537.62 g/mol
LogP4.16
Rot. Bonds9

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

2-[4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid (PubChem CID 11398563) has the molecular formula C31H31N5O4 and a molecular weight of 537.62 g/mol. Its IUPAC name is 2-[4-[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-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
PubChem CID11398563
Molecular FormulaC31H31N5O4
Molecular Weight537.62 g/mol
Exact Mass537.24
IUPAC Name2-[4-[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)ncc1CC(=O)O
InChIInChI=1S/C31H31N5O4/c1-35(20-28(37)36-14-4-5-15-36)30-25(18-29(38)39)19-32-27(34-30)16-21-8-12-26(13-9-21)33-31(40)24-11-10-22-6-2-3-7-23(22)17-24/h2-3,6-13,17,19H,4-5,14-16,18,20H2,1H3,(H,33,40)(H,38,39)
InChIKeyMGOYNGXEMSANKG-UHFFFAOYSA-N
XLogP4.16
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.62
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-((Z)-Amino(Imino)Methyl)-N-(4-(Aminomethyl)Phenyl)-4-(Pyrimidin-2-Ylamino)-2-Naphthamide
CID 448605
3-Methyl-4-[4-[8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1-pyrimidin-4-yl-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid
CID 49847377
3-Methyl-4-[4-[8-[(3-methyl-2-pyridinyl)methyl]-1-(2-methylpyrimidin-4-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid
CID 49847378
(2S)-2-[[4-[[2,4-diamino-8-(naphthalen-1-ylmethyl)-7H-pteridin-6-yl]methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 12376187
2-({4-[(2,4-Diamino-pyrido[2,3-d]pyrimidin-6-ylmethyl)-methyl-amino]-naphthalene-1-carbonyl}-amino)-pentanedioic acid
CID 44354668
CRTh2 antagonist 2
CID 9826188
(S)-N-ethyl-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-2-naphthamide
CID 46886449
N-[3-[[2-(3-aminoanilino)pyrimidin-5-yl]carbamoyl]-4-methylphenyl]naphthalene-2-carboxamide
CID 71555872
N-[4-methyl-3-[[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]carbamoyl]phenyl]naphthalene-2-carboxamide
CID 71556770
N-[4-(aminomethyl)phenyl]-6-[(Z)-N'-hydroxycarbamimidoyl]-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide
CID 10305055
6-carbamimidoyl-N-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide
CID 45269570
(2S)-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]-2-oxopyrrolidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
CID 46226896

Frequently Asked Questions

What is the IUPAC name of 2-[4-[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-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid (CID 11398563) is 2-[4-[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-[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-[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)ncc1CC(=O)O.
What is the InChIKey of 2-[4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?
The InChIKey is MGOYNGXEMSANKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O4/c1-35(20-28(37)36-14-4-5-15-36)30-25(18-29(38)39)19-32-27(34-30)16-21-8-12-26(13-9-21)33-31(40)24-11-10-22-6-2-3-7-23(22)17-24/h2-3,6-13,17,19H,4-5,14-16,18,20H2,1H3,(H,33,40)(H,38,39).
What are the key properties of 2-[4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?
2-[4-[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 537.62 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[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 11398563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).