2-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-nitropyrimidine-2,4-diamine

C16H17N7O3 — CID 42950799

IUPAC2-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESCOc1ccccc1C(Nc1ncc([N+](=O)[O-])c(N)n1)c1nccn1C
InChIInChI=1S/C16H17N7O3/c1-22-8-7-18-15(22)13(10-5-3-4-6-12(10)26-2)20-16-19-9-11(23(24)25)14(17)21-16/h3-9,13H,1-2H3,(H3,17,19,20,21)
InChIKeyUFCFJYJTHPKBSZ-UHFFFAOYSA-N
MW355.36 g/mol
LogP1.91
Rot. Bonds6

About 2-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-nitropyrimidine-2,4-diamine

2-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 42950799) has the molecular formula C16H17N7O3 and a molecular weight of 355.36 g/mol. Its IUPAC name is 2-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-nitropyrimidine-2,4-diamine
PubChem CID42950799
Molecular FormulaC16H17N7O3
Molecular Weight355.36 g/mol
Exact Mass355.14
IUPAC Name2-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESCOc1ccccc1C(Nc1ncc([N+](=O)[O-])c(N)n1)c1nccn1C
InChIInChI=1S/C16H17N7O3/c1-22-8-7-18-15(22)13(10-5-3-4-6-12(10)26-2)20-16-19-9-11(23(24)25)14(17)21-16/h3-9,13H,1-2H3,(H3,17,19,20,21)
InChIKeyUFCFJYJTHPKBSZ-UHFFFAOYSA-N
XLogP1.91
TPSA134.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-nitropyrimidine-2,4-diamine 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

N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-nitropyridin-2-amine
CID 27702363
N-[(R)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-nitropyridin-2-amine
CID 27702361
N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-(2-nitrophenyl)acetamide
CID 51269428
2-bromo-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-nitroaniline
CID 133331049
2-chloro-N-[(R)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-nitroaniline
CID 25352425
4-anilino-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide
CID 24676461
N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-nitropyrimidin-2-amine
CID 133467708
N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]ethanamine
CID 61315755
5-nitro-2-N-[phenyl(1,3-thiazol-2-yl)methyl]pyrimidine-2,4-diamine
CID 133299726
4-methoxy-N-[(1-methylimidazol-2-yl)-phenylmethyl]-3-nitrobenzenesulfonamide
CID 55456691
N-[(R)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 25388797
N-[(R)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 41023767

Frequently Asked Questions

What is the IUPAC name of 2-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-nitropyrimidine-2,4-diamine (CID 42950799) is 2-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-nitropyrimidine-2,4-diamine is COc1ccccc1C(Nc1ncc([N+](=O)[O-])c(N)n1)c1nccn1C.
What is the InChIKey of 2-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is UFCFJYJTHPKBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O3/c1-22-8-7-18-15(22)13(10-5-3-4-6-12(10)26-2)20-16-19-9-11(23(24)25)14(17)21-16/h3-9,13H,1-2H3,(H3,17,19,20,21).
What are the key properties of 2-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-nitropyrimidine-2,4-diamine?
2-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 355.36 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 42950799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).