4-N-(2,2-dimethylpropyl)-4-N-methyl-6-N-[2-methyl-5-(1H-1,2,4-triazol-5-yl)phenyl]-5-nitropyrimidine-4,6-diamine

C19H24N8O2 — CID 10222376

IUPAC4-N-(2,2-dimethylpropyl)-4-N-methyl-6-N-[2-methyl-5-(1H-1,2,4-triazol-5-yl)phenyl]-5-nitropyrimidine-4,6-diamine
SMILESCc1ccc(-c2ncn[nH]2)cc1Nc1ncnc(N(C)CC(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C19H24N8O2/c1-12-6-7-13(16-21-11-23-25-16)8-14(12)24-17-15(27(28)29)18(22-10-20-17)26(5)9-19(2,3)4/h6-8,10-11H,9H2,1-5H3,(H,20,22,24)(H,21,23,25)
InChIKeyYNRLJYPVRJBZGD-UHFFFAOYSA-N
MW396.46 g/mol
LogP3.70
Rot. Bonds6

About 4-N-(2,2-dimethylpropyl)-4-N-methyl-6-N-[2-methyl-5-(1H-1,2,4-triazol-5-yl)phenyl]-5-nitropyrimidine-4,6-diamine

4-N-(2,2-dimethylpropyl)-4-N-methyl-6-N-[2-methyl-5-(1H-1,2,4-triazol-5-yl)phenyl]-5-nitropyrimidine-4,6-diamine (PubChem CID 10222376) has the molecular formula C19H24N8O2 and a molecular weight of 396.46 g/mol. Its IUPAC name is 4-N-(2,2-dimethylpropyl)-4-N-methyl-6-N-[2-methyl-5-(1H-1,2,4-triazol-5-yl)phenyl]-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2,2-dimethylpropyl)-4-N-methyl-6-N-[2-methyl-5-(1H-1,2,4-triazol-5-yl)phenyl]-5-nitropyrimidine-4,6-diamine
PubChem CID10222376
Molecular FormulaC19H24N8O2
Molecular Weight396.46 g/mol
Exact Mass396.20
IUPAC Name4-N-(2,2-dimethylpropyl)-4-N-methyl-6-N-[2-methyl-5-(1H-1,2,4-triazol-5-yl)phenyl]-5-nitropyrimidine-4,6-diamine
SMILESCc1ccc(-c2ncn[nH]2)cc1Nc1ncnc(N(C)CC(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C19H24N8O2/c1-12-6-7-13(16-21-11-23-25-16)8-14(12)24-17-15(27(28)29)18(22-10-20-17)26(5)9-19(2,3)4/h6-8,10-11H,9H2,1-5H3,(H,20,22,24)(H,21,23,25)
InChIKeyYNRLJYPVRJBZGD-UHFFFAOYSA-N
XLogP3.70
TPSA125.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 53.70
H-Bond Donors ≤ 52
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 4-N-(2,2-dimethylpropyl)-4-N-methyl-6-N-[2-methyl-5-(1H-1,2,4-triazol-5-yl)phenyl]-5-nitropyrimidine-4,6-diamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,2-dimethylpropyl)-4-N-methyl-6-N-[2-methyl-5-(1H-1,2,4-triazol-5-yl)phenyl]-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2,2-dimethylpropyl)-4-N-methyl-6-N-[2-methyl-5-(1H-1,2,4-triazol-5-yl)phenyl]-5-nitropyrimidine-4,6-diamine (CID 10222376) is 4-N-(2,2-dimethylpropyl)-4-N-methyl-6-N-[2-methyl-5-(1H-1,2,4-triazol-5-yl)phenyl]-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2,2-dimethylpropyl)-4-N-methyl-6-N-[2-methyl-5-(1H-1,2,4-triazol-5-yl)phenyl]-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2,2-dimethylpropyl)-4-N-methyl-6-N-[2-methyl-5-(1H-1,2,4-triazol-5-yl)phenyl]-5-nitropyrimidine-4,6-diamine is Cc1ccc(-c2ncn[nH]2)cc1Nc1ncnc(N(C)CC(C)(C)C)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(2,2-dimethylpropyl)-4-N-methyl-6-N-[2-methyl-5-(1H-1,2,4-triazol-5-yl)phenyl]-5-nitropyrimidine-4,6-diamine?
The InChIKey is YNRLJYPVRJBZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N8O2/c1-12-6-7-13(16-21-11-23-25-16)8-14(12)24-17-15(27(28)29)18(22-10-20-17)26(5)9-19(2,3)4/h6-8,10-11H,9H2,1-5H3,(H,20,22,24)(H,21,23,25).
What are the key properties of 4-N-(2,2-dimethylpropyl)-4-N-methyl-6-N-[2-methyl-5-(1H-1,2,4-triazol-5-yl)phenyl]-5-nitropyrimidine-4,6-diamine?
4-N-(2,2-dimethylpropyl)-4-N-methyl-6-N-[2-methyl-5-(1H-1,2,4-triazol-5-yl)phenyl]-5-nitropyrimidine-4,6-diamine has a molecular weight of 396.46 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,2-dimethylpropyl)-4-N-methyl-6-N-[2-methyl-5-(1H-1,2,4-triazol-5-yl)phenyl]-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 10222376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).