2,4-diamino-6-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]pyrimidine-5-carbonitrile

C16H13ClN8O3 — CID 169397019

IUPAC2,4-diamino-6-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(N)nc(N)c2C#N)cc1Cn1cc(Cl)c([N+](=O)[O-])n1
InChIInChI=1S/C16H13ClN8O3/c1-28-12-3-2-8(13-10(5-18)14(19)22-16(20)21-13)4-9(12)6-24-7-11(17)15(23-24)25(26)27/h2-4,7H,6H2,1H3,(H4,19,20,21,22)
InChIKeyQASAMIVUCKHPMK-UHFFFAOYSA-N
MW400.79 g/mol
LogP1.99
Rot. Bonds5

About 2,4-diamino-6-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]pyrimidine-5-carbonitrile

2,4-diamino-6-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]pyrimidine-5-carbonitrile (PubChem CID 169397019) has the molecular formula C16H13ClN8O3 and a molecular weight of 400.79 g/mol. Its IUPAC name is 2,4-diamino-6-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]pyrimidine-5-carbonitrile
PubChem CID169397019
Molecular FormulaC16H13ClN8O3
Molecular Weight400.79 g/mol
Exact Mass400.08
IUPAC Name2,4-diamino-6-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(N)nc(N)c2C#N)cc1Cn1cc(Cl)c([N+](=O)[O-])n1
InChIInChI=1S/C16H13ClN8O3/c1-28-12-3-2-8(13-10(5-18)14(19)22-16(20)21-13)4-9(12)6-24-7-11(17)15(23-24)25(26)27/h2-4,7H,6H2,1H3,(H4,19,20,21,22)
InChIKeyQASAMIVUCKHPMK-UHFFFAOYSA-N
XLogP1.99
TPSA171.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.79
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2,4-diamino-6-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]pyrimidine-5-carbonitrile 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

2,4-diamino-6-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169398576
2,4-diamino-6-[3-[(3-chlorophenoxy)methyl]-4-methoxyphenyl]pyrimidine-5-carbonitrile
CID 169397049
dimethyl 3-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388302
5-[4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-3-methoxyphenyl]-2H-triazole-4-carboxamide
CID 169403799
2,4-diamino-6-[4-ethoxy-3-(pyrazol-1-ylmethyl)phenyl]pyrimidine-5-carbonitrile
CID 169397903
ethyl 2-amino-3-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]propanoate
CID 170885327
[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-methoxyphenyl] acetate
CID 169396062
2,4-diamino-6-[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]pyrimidine-5-carbonitrile
CID 169397388
[[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]thiourea
CID 168534904
[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 169397804
2-amino-4-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394022
2,4-diamino-6-(2,3-dimethoxy-6-nitrophenyl)pyrimidine-5-carbonitrile
CID 169396946

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]pyrimidine-5-carbonitrile (CID 169397019) is 2,4-diamino-6-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]pyrimidine-5-carbonitrile is COc1ccc(-c2nc(N)nc(N)c2C#N)cc1Cn1cc(Cl)c([N+](=O)[O-])n1.
What is the InChIKey of 2,4-diamino-6-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]pyrimidine-5-carbonitrile?
The InChIKey is QASAMIVUCKHPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN8O3/c1-28-12-3-2-8(13-10(5-18)14(19)22-16(20)21-13)4-9(12)6-24-7-11(17)15(23-24)25(26)27/h2-4,7H,6H2,1H3,(H4,19,20,21,22).
What are the key properties of 2,4-diamino-6-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]pyrimidine-5-carbonitrile?
2,4-diamino-6-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]pyrimidine-5-carbonitrile has a molecular weight of 400.79 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 169397019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).