N-[4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidin-5-yl]-2-pyrrolidin-1-ylacetamide

C23H23N5O3 — CID 10319811

IUPACN-[4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidin-5-yl]-2-pyrrolidin-1-ylacetamide
SMILESCc1nc(-c2ccccc2)nc(-c2cccc([N+](=O)[O-])c2)c1NC(=O)CN1CCCC1
InChIInChI=1S/C23H23N5O3/c1-16-21(25-20(29)15-27-12-5-6-13-27)22(18-10-7-11-19(14-18)28(30)31)26-23(24-16)17-8-3-2-4-9-17/h2-4,7-11,14H,5-6,12-13,15H2,1H3,(H,25,29)
InChIKeyYTOYKUZUCVNQAX-UHFFFAOYSA-N
MW417.47 g/mol
LogP4.06
Rot. Bonds6

About N-[4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidin-5-yl]-2-pyrrolidin-1-ylacetamide

N-[4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidin-5-yl]-2-pyrrolidin-1-ylacetamide (PubChem CID 10319811) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is N-[4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidin-5-yl]-2-pyrrolidin-1-ylacetamide.

Molecular Properties

Compound NameN-[4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidin-5-yl]-2-pyrrolidin-1-ylacetamide
PubChem CID10319811
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC NameN-[4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidin-5-yl]-2-pyrrolidin-1-ylacetamide
SMILESCc1nc(-c2ccccc2)nc(-c2cccc([N+](=O)[O-])c2)c1NC(=O)CN1CCCC1
InChIInChI=1S/C23H23N5O3/c1-16-21(25-20(29)15-27-12-5-6-13-27)22(18-10-7-11-19(14-18)28(30)31)26-23(24-16)17-8-3-2-4-9-17/h2-4,7-11,14H,5-6,12-13,15H2,1H3,(H,25,29)
InChIKeyYTOYKUZUCVNQAX-UHFFFAOYSA-N
XLogP4.06
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidin-5-yl]-2-pyrrolidin-1-ylacetamide with MolForge

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

Launch Full Analysis

Related Compounds

4-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-6-(3-nitrophenyl)-2-phenylpyrimidine
CID 70457279
N-(3-nitrophenyl)-2-piperidin-1-ylacetamide
CID 687323
ethyl 2-[(2-morpholin-4-ylacetyl)amino]-4-(3-nitrophenyl)pyrimidine-5-carboxylate
CID 10454504
4-ethyl-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxylic acid
CID 10427877
N-[2-(dimethylamino)ethyl]-4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxamide
CID 10319094
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
CID 24594668
N-(2-methyl-6-nitrophenyl)-2-piperidin-1-ylacetamide
CID 13478077
2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-nitrophenyl)acetamide
CID 16608517
ethyl 1-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate
CID 24593683
2-[4-[2-(3-nitroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-nitrophenyl)acetamide;hydrochloride
CID 175654144
ethyl (3R)-1-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperidine-3-carboxylate
CID 26240251
1-(3-nitrophenyl)-2-pyrrolidin-1-ylethanone
CID 43219354

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidin-5-yl]-2-pyrrolidin-1-ylacetamide?
The IUPAC name of N-[4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidin-5-yl]-2-pyrrolidin-1-ylacetamide (CID 10319811) is N-[4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidin-5-yl]-2-pyrrolidin-1-ylacetamide.
What is the SMILES notation for N-[4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidin-5-yl]-2-pyrrolidin-1-ylacetamide?
The canonical SMILES for N-[4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidin-5-yl]-2-pyrrolidin-1-ylacetamide is Cc1nc(-c2ccccc2)nc(-c2cccc([N+](=O)[O-])c2)c1NC(=O)CN1CCCC1.
What is the InChIKey of N-[4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidin-5-yl]-2-pyrrolidin-1-ylacetamide?
The InChIKey is YTOYKUZUCVNQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-16-21(25-20(29)15-27-12-5-6-13-27)22(18-10-7-11-19(14-18)28(30)31)26-23(24-16)17-8-3-2-4-9-17/h2-4,7-11,14H,5-6,12-13,15H2,1H3,(H,25,29).
What are the key properties of N-[4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidin-5-yl]-2-pyrrolidin-1-ylacetamide?
N-[4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidin-5-yl]-2-pyrrolidin-1-ylacetamide has a molecular weight of 417.47 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-6-(3-nitrophenyl)-2-phenylpyrimidin-5-yl]-2-pyrrolidin-1-ylacetamide is sourced from PubChem (CID 10319811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).