N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-yl-N-[3-(pyrrolidine-1-carbonyl)phenyl]propanamide

C29H26N4O3 — CID 505019

IUPACN-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-yl-N-[3-(pyrrolidine-1-carbonyl)phenyl]propanamide
SMILESO=C(CC(=O)N(Cc1ccc2ccccc2c1)c1cccc(C(=O)N2CCCC2)c1)c1ncccn1
InChIInChI=1S/C29H26N4O3/c34-26(28-30-13-6-14-31-28)19-27(35)33(20-21-11-12-22-7-1-2-8-23(22)17-21)25-10-5-9-24(18-25)29(36)32-15-3-4-16-32/h1-2,5-14,17-18H,3-4,15-16,19-20H2
InChIKeyMVKBKGXGVIMGLY-UHFFFAOYSA-N
MW478.55 g/mol
LogP4.67
Rot. Bonds7

About N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-yl-N-[3-(pyrrolidine-1-carbonyl)phenyl]propanamide

N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-yl-N-[3-(pyrrolidine-1-carbonyl)phenyl]propanamide (PubChem CID 505019) has the molecular formula C29H26N4O3 and a molecular weight of 478.55 g/mol. Its IUPAC name is N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-yl-N-[3-(pyrrolidine-1-carbonyl)phenyl]propanamide.

Molecular Properties

Compound NameN-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-yl-N-[3-(pyrrolidine-1-carbonyl)phenyl]propanamide
PubChem CID505019
Molecular FormulaC29H26N4O3
Molecular Weight478.55 g/mol
Exact Mass478.20
IUPAC NameN-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-yl-N-[3-(pyrrolidine-1-carbonyl)phenyl]propanamide
SMILESO=C(CC(=O)N(Cc1ccc2ccccc2c1)c1cccc(C(=O)N2CCCC2)c1)c1ncccn1
InChIInChI=1S/C29H26N4O3/c34-26(28-30-13-6-14-31-28)19-27(35)33(20-21-11-12-22-7-1-2-8-23(22)17-21)25-10-5-9-24(18-25)29(36)32-15-3-4-16-32/h1-2,5-14,17-18H,3-4,15-16,19-20H2
InChIKeyMVKBKGXGVIMGLY-UHFFFAOYSA-N
XLogP4.67
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-((Z)-Amino(Imino)Methyl)-N-(4-(Aminomethyl)Phenyl)-4-(Pyrimidin-2-Ylamino)-2-Naphthamide
CID 448605
6-carbamimidoyl-N-phenyl-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide
CID 10278414
(S)-N-ethyl-N-(2-(1-phenylethylamino)pyridin-4-yl)-2-naphthamide
CID 11463583
2,3-Dimethyl-11-oxo-11H-pyrido[2,1-b]quinazoline-8-carboxylic acid (4-pyrimidin-5-yl-butyl)-amide
CID 13557499
(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-(aminomethyl)phenyl]-6-[(Z)-N'-hydroxycarbamimidoyl]-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide
CID 10305055
{1-[(2,6-Dimethyl-4-pyrimidinyl)carbonyl]-3-piperidinyl}(1-naphthyl)methanone
CID 16188650
(3R,4S)-N-(3,5-bis(trifluoromethyl)benzyl)-N-methyl-4-phenyl-1-(pyrimidine-4-carbonyl)pyrrolidine-3-carboxamide
CID 44433794
N-(4-methyl-3-(1-oxo-1,2-dihydroisoquinolin-7-yl)phenyl)-2-(pyrrolidin-1-yl)isonicotinamide
CID 44580647
6-carbamimidoyl-N-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide
CID 45269570
1-[6-(4-Pyridin-2-ylpiperazin-1-yl)hexyl]benzo[cd]indol-2-one
CID 155515890

Frequently Asked Questions

What is the IUPAC name of N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-yl-N-[3-(pyrrolidine-1-carbonyl)phenyl]propanamide?
The IUPAC name of N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-yl-N-[3-(pyrrolidine-1-carbonyl)phenyl]propanamide (CID 505019) is N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-yl-N-[3-(pyrrolidine-1-carbonyl)phenyl]propanamide.
What is the SMILES notation for N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-yl-N-[3-(pyrrolidine-1-carbonyl)phenyl]propanamide?
The canonical SMILES for N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-yl-N-[3-(pyrrolidine-1-carbonyl)phenyl]propanamide is O=C(CC(=O)N(Cc1ccc2ccccc2c1)c1cccc(C(=O)N2CCCC2)c1)c1ncccn1.
What is the InChIKey of N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-yl-N-[3-(pyrrolidine-1-carbonyl)phenyl]propanamide?
The InChIKey is MVKBKGXGVIMGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O3/c34-26(28-30-13-6-14-31-28)19-27(35)33(20-21-11-12-22-7-1-2-8-23(22)17-21)25-10-5-9-24(18-25)29(36)32-15-3-4-16-32/h1-2,5-14,17-18H,3-4,15-16,19-20H2.
What are the key properties of N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-yl-N-[3-(pyrrolidine-1-carbonyl)phenyl]propanamide?
N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-yl-N-[3-(pyrrolidine-1-carbonyl)phenyl]propanamide has a molecular weight of 478.55 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-yl-N-[3-(pyrrolidine-1-carbonyl)phenyl]propanamide is sourced from PubChem (CID 505019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).