6-(benzotriazol-1-yl)-4-N-(4-butylphenyl)pyrimidine-4,5-diamine

C20H21N7 — CID 22540169

IUPAC6-(benzotriazol-1-yl)-4-N-(4-butylphenyl)pyrimidine-4,5-diamine
SMILESCCCCc1ccc(Nc2ncnc(-n3nnc4ccccc43)c2N)cc1
InChIInChI=1S/C20H21N7/c1-2-3-6-14-9-11-15(12-10-14)24-19-18(21)20(23-13-22-19)27-17-8-5-4-7-16(17)25-26-27/h4-5,7-13H,2-3,6,21H2,1H3,(H,22,23,24)
InChIKeyOYTQQNKBFUJXLU-UHFFFAOYSA-N
MW359.44 g/mol
LogP3.88
Rot. Bonds6

About 6-(benzotriazol-1-yl)-4-N-(4-butylphenyl)pyrimidine-4,5-diamine

6-(benzotriazol-1-yl)-4-N-(4-butylphenyl)pyrimidine-4,5-diamine (PubChem CID 22540169) has the molecular formula C20H21N7 and a molecular weight of 359.44 g/mol. Its IUPAC name is 6-(benzotriazol-1-yl)-4-N-(4-butylphenyl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-(benzotriazol-1-yl)-4-N-(4-butylphenyl)pyrimidine-4,5-diamine
PubChem CID22540169
Molecular FormulaC20H21N7
Molecular Weight359.44 g/mol
Exact Mass359.19
IUPAC Name6-(benzotriazol-1-yl)-4-N-(4-butylphenyl)pyrimidine-4,5-diamine
SMILESCCCCc1ccc(Nc2ncnc(-n3nnc4ccccc43)c2N)cc1
InChIInChI=1S/C20H21N7/c1-2-3-6-14-9-11-15(12-10-14)24-19-18(21)20(23-13-22-19)27-17-8-5-4-7-16(17)25-26-27/h4-5,7-13H,2-3,6,21H2,1H3,(H,22,23,24)
InChIKeyOYTQQNKBFUJXLU-UHFFFAOYSA-N
XLogP3.88
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-(benzotriazol-1-yl)-4-N-(4-butylphenyl)pyrimidine-4,5-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

6-(benzotriazol-1-yl)-4-N-(4-iodophenyl)pyrimidine-4,5-diamine
CID 19148985
6-(benzotriazol-1-yl)-4-N-propylpyrimidine-4,5-diamine
CID 19135548
6-(benzotriazol-1-yl)-4-N-(3-methyl-2-pyridinyl)pyrimidine-4,5-diamine
CID 19144715
6-(benzotriazol-1-yl)-4-N-(2-ethoxyphenyl)pyrimidine-4,5-diamine
CID 19154249
6-(benzotriazol-1-yl)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine
CID 19148004
ethyl 2-[[5-amino-6-(benzotriazol-1-yl)pyrimidin-4-yl]amino]benzoate
CID 19154268
6-N-butyl-4-N-(4-butylphenyl)pyrimidine-4,5,6-triamine
CID 22539974
6-N-(4-butylphenyl)-4-N-(2-fluorophenyl)pyrimidine-4,5,6-triamine
CID 22540036
6-N-(4-butylphenyl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine
CID 22540135
6-N-(4-butylphenyl)-4-N-(3-chlorophenyl)pyrimidine-4,5,6-triamine
CID 22540062
6-(benzotriazol-1-yl)-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5-diamine
CID 19153404
N'-[5-amino-6-(4-butylanilino)pyrimidin-4-yl]-2-phenylacetohydrazide
CID 22540106

Frequently Asked Questions

What is the IUPAC name of 6-(benzotriazol-1-yl)-4-N-(4-butylphenyl)pyrimidine-4,5-diamine?
The IUPAC name of 6-(benzotriazol-1-yl)-4-N-(4-butylphenyl)pyrimidine-4,5-diamine (CID 22540169) is 6-(benzotriazol-1-yl)-4-N-(4-butylphenyl)pyrimidine-4,5-diamine.
What is the SMILES notation for 6-(benzotriazol-1-yl)-4-N-(4-butylphenyl)pyrimidine-4,5-diamine?
The canonical SMILES for 6-(benzotriazol-1-yl)-4-N-(4-butylphenyl)pyrimidine-4,5-diamine is CCCCc1ccc(Nc2ncnc(-n3nnc4ccccc43)c2N)cc1.
What is the InChIKey of 6-(benzotriazol-1-yl)-4-N-(4-butylphenyl)pyrimidine-4,5-diamine?
The InChIKey is OYTQQNKBFUJXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7/c1-2-3-6-14-9-11-15(12-10-14)24-19-18(21)20(23-13-22-19)27-17-8-5-4-7-16(17)25-26-27/h4-5,7-13H,2-3,6,21H2,1H3,(H,22,23,24).
What are the key properties of 6-(benzotriazol-1-yl)-4-N-(4-butylphenyl)pyrimidine-4,5-diamine?
6-(benzotriazol-1-yl)-4-N-(4-butylphenyl)pyrimidine-4,5-diamine has a molecular weight of 359.44 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzotriazol-1-yl)-4-N-(4-butylphenyl)pyrimidine-4,5-diamine is sourced from PubChem (CID 22540169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).