2-N-(2-tert-butyl-1-methylbenzimidazol-5-yl)-5-nitropyrimidine-2,4-diamine

C16H19N7O2 — CID 133406792

IUPAC2-N-(2-tert-butyl-1-methylbenzimidazol-5-yl)-5-nitropyrimidine-2,4-diamine
SMILESCn1c(C(C)(C)C)nc2cc(Nc3ncc([N+](=O)[O-])c(N)n3)ccc21
InChIInChI=1S/C16H19N7O2/c1-16(2,3)14-20-10-7-9(5-6-11(10)22(14)4)19-15-18-8-12(23(24)25)13(17)21-15/h5-8H,1-4H3,(H3,17,18,19,21)
InChIKeyQQMBTHVEAVUACU-UHFFFAOYSA-N
MW341.38 g/mol
LogP2.89
Rot. Bonds3

About 2-N-(2-tert-butyl-1-methylbenzimidazol-5-yl)-5-nitropyrimidine-2,4-diamine

2-N-(2-tert-butyl-1-methylbenzimidazol-5-yl)-5-nitropyrimidine-2,4-diamine (PubChem CID 133406792) has the molecular formula C16H19N7O2 and a molecular weight of 341.38 g/mol. Its IUPAC name is 2-N-(2-tert-butyl-1-methylbenzimidazol-5-yl)-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-tert-butyl-1-methylbenzimidazol-5-yl)-5-nitropyrimidine-2,4-diamine
PubChem CID133406792
Molecular FormulaC16H19N7O2
Molecular Weight341.38 g/mol
Exact Mass341.16
IUPAC Name2-N-(2-tert-butyl-1-methylbenzimidazol-5-yl)-5-nitropyrimidine-2,4-diamine
SMILESCn1c(C(C)(C)C)nc2cc(Nc3ncc([N+](=O)[O-])c(N)n3)ccc21
InChIInChI=1S/C16H19N7O2/c1-16(2,3)14-20-10-7-9(5-6-11(10)22(14)4)19-15-18-8-12(23(24)25)13(17)21-15/h5-8H,1-4H3,(H3,17,18,19,21)
InChIKeyQQMBTHVEAVUACU-UHFFFAOYSA-N
XLogP2.89
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 52.89
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 2-N-(2-tert-butyl-1-methylbenzimidazol-5-yl)-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

5-nitro-2-N-(1-phenylbenzimidazol-5-yl)pyrimidine-2,4-diamine
CID 133384857
2-tert-butyl-1-methyl-N-pyrimidin-2-ylbenzimidazol-5-amine
CID 133406780
5-nitro-2-N-[3-(2,2,2-trifluoroethyl)phenyl]pyrimidine-2,4-diamine
CID 133331779
6-[(4-amino-5-nitropyrimidin-2-yl)amino]-1-ethyl-3,4-dihydroquinolin-2-one
CID 133459303
5-nitro-2-N-[3-(3,3,3-trifluoropropyl)phenyl]pyrimidine-2,4-diamine
CID 133347703
methyl 3-[4-[(4-amino-5-nitropyrimidin-2-yl)amino]phenyl]-2-methylpropanoate
CID 133466607
5-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-(4-hydroxypiperidin-1-yl)benzonitrile
CID 133324945
5-nitro-2-N-(3-pyridin-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 133332628
2-N-(2,4-difluorophenyl)-5-nitropyrimidine-2,4-diamine
CID 56724461
5-nitro-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 56762955
2-N-[(4-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 133292911
(2S)-3-[(4-amino-5-nitropyrimidin-2-yl)amino]-3-methylbutan-2-ol
CID 97248819

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-tert-butyl-1-methylbenzimidazol-5-yl)-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 2-N-(2-tert-butyl-1-methylbenzimidazol-5-yl)-5-nitropyrimidine-2,4-diamine (CID 133406792) is 2-N-(2-tert-butyl-1-methylbenzimidazol-5-yl)-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(2-tert-butyl-1-methylbenzimidazol-5-yl)-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(2-tert-butyl-1-methylbenzimidazol-5-yl)-5-nitropyrimidine-2,4-diamine is Cn1c(C(C)(C)C)nc2cc(Nc3ncc([N+](=O)[O-])c(N)n3)ccc21.
What is the InChIKey of 2-N-(2-tert-butyl-1-methylbenzimidazol-5-yl)-5-nitropyrimidine-2,4-diamine?
The InChIKey is QQMBTHVEAVUACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7O2/c1-16(2,3)14-20-10-7-9(5-6-11(10)22(14)4)19-15-18-8-12(23(24)25)13(17)21-15/h5-8H,1-4H3,(H3,17,18,19,21).
What are the key properties of 2-N-(2-tert-butyl-1-methylbenzimidazol-5-yl)-5-nitropyrimidine-2,4-diamine?
2-N-(2-tert-butyl-1-methylbenzimidazol-5-yl)-5-nitropyrimidine-2,4-diamine has a molecular weight of 341.38 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-tert-butyl-1-methylbenzimidazol-5-yl)-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 133406792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).