N-[4-[[6-methyl-5-nitro-2-[4-(propanoylamino)anilino]pyrimidin-4-yl]amino]phenyl]propanamide

C23H25N7O4 — CID 3754215

IUPACN-[4-[[6-methyl-5-nitro-2-[4-(propanoylamino)anilino]pyrimidin-4-yl]amino]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(Nc2nc(C)c([N+](=O)[O-])c(Nc3ccc(NC(=O)CC)cc3)n2)cc1
InChIInChI=1S/C23H25N7O4/c1-4-19(31)25-15-6-10-17(11-7-15)27-22-21(30(33)34)14(3)24-23(29-22)28-18-12-8-16(9-13-18)26-20(32)5-2/h6-13H,4-5H2,1-3H3,(H,25,31)(H,26,32)(H2,24,27,28,29)
InChIKeyPVYJTBJSXOHOSW-UHFFFAOYSA-N
MW463.50 g/mol
LogP4.88
Rot. Bonds9

About N-[4-[[6-methyl-5-nitro-2-[4-(propanoylamino)anilino]pyrimidin-4-yl]amino]phenyl]propanamide

N-[4-[[6-methyl-5-nitro-2-[4-(propanoylamino)anilino]pyrimidin-4-yl]amino]phenyl]propanamide (PubChem CID 3754215) has the molecular formula C23H25N7O4 and a molecular weight of 463.50 g/mol. Its IUPAC name is N-[4-[[6-methyl-5-nitro-2-[4-(propanoylamino)anilino]pyrimidin-4-yl]amino]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[[6-methyl-5-nitro-2-[4-(propanoylamino)anilino]pyrimidin-4-yl]amino]phenyl]propanamide
PubChem CID3754215
Molecular FormulaC23H25N7O4
Molecular Weight463.50 g/mol
Exact Mass463.20
IUPAC NameN-[4-[[6-methyl-5-nitro-2-[4-(propanoylamino)anilino]pyrimidin-4-yl]amino]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(Nc2nc(C)c([N+](=O)[O-])c(Nc3ccc(NC(=O)CC)cc3)n2)cc1
InChIInChI=1S/C23H25N7O4/c1-4-19(31)25-15-6-10-17(11-7-15)27-22-21(30(33)34)14(3)24-23(29-22)28-18-12-8-16(9-13-18)26-20(32)5-2/h6-13H,4-5H2,1-3H3,(H,25,31)(H,26,32)(H2,24,27,28,29)
InChIKeyPVYJTBJSXOHOSW-UHFFFAOYSA-N
XLogP4.88
TPSA151.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 54.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[4-[[6-methyl-5-nitro-2-[4-(propanoylamino)anilino]pyrimidin-4-yl]amino]phenyl]propanamide 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-[[2-(4-carbamoylanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]benzamide
CID 2859302
1-[4-[(4-anilino-6-methyl-5-nitropyrimidin-2-yl)amino]phenyl]ethanone
CID 3387351
4-[[4-(4-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenol
CID 4312871
N-[4-[[4-(2-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenyl]acetamide
CID 3977213
methyl 4-[[4-(3-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]benzoate
CID 23964279
2-[[4-(4-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenol
CID 3284100
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(4-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine
CID 2973185
6-methyl-2-N,4-N-bis(2-methylphenyl)-5-nitropyrimidine-2,4-diamine
CID 3119600
2-[[4-amino-6-(4-methylanilino)-5-nitropyrimidin-2-yl]amino]acetic acid
CID 3320391
2-N-[[4-(diethylamino)phenyl]methylideneamino]-4-N-(4-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine
CID 2857886
6-methyl-5-nitro-2-N,4-N-dipyridin-2-ylpyrimidine-2,4-diamine
CID 4657246
2-N,4-N-diethyl-6-methyl-5-nitropyrimidine-2,4-diamine
CID 18801447

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-methyl-5-nitro-2-[4-(propanoylamino)anilino]pyrimidin-4-yl]amino]phenyl]propanamide?
The IUPAC name of N-[4-[[6-methyl-5-nitro-2-[4-(propanoylamino)anilino]pyrimidin-4-yl]amino]phenyl]propanamide (CID 3754215) is N-[4-[[6-methyl-5-nitro-2-[4-(propanoylamino)anilino]pyrimidin-4-yl]amino]phenyl]propanamide.
What is the SMILES notation for N-[4-[[6-methyl-5-nitro-2-[4-(propanoylamino)anilino]pyrimidin-4-yl]amino]phenyl]propanamide?
The canonical SMILES for N-[4-[[6-methyl-5-nitro-2-[4-(propanoylamino)anilino]pyrimidin-4-yl]amino]phenyl]propanamide is CCC(=O)Nc1ccc(Nc2nc(C)c([N+](=O)[O-])c(Nc3ccc(NC(=O)CC)cc3)n2)cc1.
What is the InChIKey of N-[4-[[6-methyl-5-nitro-2-[4-(propanoylamino)anilino]pyrimidin-4-yl]amino]phenyl]propanamide?
The InChIKey is PVYJTBJSXOHOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O4/c1-4-19(31)25-15-6-10-17(11-7-15)27-22-21(30(33)34)14(3)24-23(29-22)28-18-12-8-16(9-13-18)26-20(32)5-2/h6-13H,4-5H2,1-3H3,(H,25,31)(H,26,32)(H2,24,27,28,29).
What are the key properties of N-[4-[[6-methyl-5-nitro-2-[4-(propanoylamino)anilino]pyrimidin-4-yl]amino]phenyl]propanamide?
N-[4-[[6-methyl-5-nitro-2-[4-(propanoylamino)anilino]pyrimidin-4-yl]amino]phenyl]propanamide has a molecular weight of 463.50 g/mol, XLogP of 4.88, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-methyl-5-nitro-2-[4-(propanoylamino)anilino]pyrimidin-4-yl]amino]phenyl]propanamide is sourced from PubChem (CID 3754215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).