6-(benzotriazol-1-yl)-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5-diamine

C18H16ClN7O2 — CID 19153404

IUPAC6-(benzotriazol-1-yl)-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5-diamine
SMILESCOc1cc(OC)c(Nc2ncnc(-n3nnc4ccccc43)c2N)cc1Cl
InChIInChI=1S/C18H16ClN7O2/c1-27-14-8-15(28-2)12(7-10(14)19)23-17-16(20)18(22-9-21-17)26-13-6-4-3-5-11(13)24-25-26/h3-9H,20H2,1-2H3,(H,21,22,23)
InChIKeyCBICMBAIRYPCAM-UHFFFAOYSA-N
MW397.83 g/mol
LogP3.21
Rot. Bonds5

About 6-(benzotriazol-1-yl)-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5-diamine

6-(benzotriazol-1-yl)-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5-diamine (PubChem CID 19153404) has the molecular formula C18H16ClN7O2 and a molecular weight of 397.83 g/mol. Its IUPAC name is 6-(benzotriazol-1-yl)-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-(benzotriazol-1-yl)-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5-diamine
PubChem CID19153404
Molecular FormulaC18H16ClN7O2
Molecular Weight397.83 g/mol
Exact Mass397.11
IUPAC Name6-(benzotriazol-1-yl)-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5-diamine
SMILESCOc1cc(OC)c(Nc2ncnc(-n3nnc4ccccc43)c2N)cc1Cl
InChIInChI=1S/C18H16ClN7O2/c1-27-14-8-15(28-2)12(7-10(14)19)23-17-16(20)18(22-9-21-17)26-13-6-4-3-5-11(13)24-25-26/h3-9H,20H2,1-2H3,(H,21,22,23)
InChIKeyCBICMBAIRYPCAM-UHFFFAOYSA-N
XLogP3.21
TPSA113.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.83
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-(benzotriazol-1-yl)-4-N-(5-chloro-2,4-dimethoxyphenyl)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-(2-chlorophenyl)pyrimidine-4,5-diamine
CID 19148004
6-(benzotriazol-1-yl)-4-N-(2-ethoxyphenyl)pyrimidine-4,5-diamine
CID 19154249
6-(azepan-1-yl)-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5-diamine
CID 19137931
ethyl 2-[[5-amino-6-(benzotriazol-1-yl)pyrimidin-4-yl]amino]benzoate
CID 19154268
6-(benzotriazol-1-yl)-4-N-(3-methyl-2-pyridinyl)pyrimidine-4,5-diamine
CID 19144715
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
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19139002
6-N-(5-chloro-2,4-dimethoxyphenyl)-4-N-(1-phenylethyl)pyrimidine-4,5,6-triamine
CID 19145756
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(3-methylphenyl)pyrimidine-4,5,6-triamine
CID 19148297
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(5-chloro-2-methylphenyl)pyrimidine-4,5,6-triamine
CID 22547319
6-(benzotriazol-1-yl)-4-N-(4-butylphenyl)pyrimidine-4,5-diamine
CID 22540169

Frequently Asked Questions

What is the IUPAC name of 6-(benzotriazol-1-yl)-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5-diamine?
The IUPAC name of 6-(benzotriazol-1-yl)-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5-diamine (CID 19153404) is 6-(benzotriazol-1-yl)-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5-diamine.
What is the SMILES notation for 6-(benzotriazol-1-yl)-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5-diamine?
The canonical SMILES for 6-(benzotriazol-1-yl)-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5-diamine is COc1cc(OC)c(Nc2ncnc(-n3nnc4ccccc43)c2N)cc1Cl.
What is the InChIKey of 6-(benzotriazol-1-yl)-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5-diamine?
The InChIKey is CBICMBAIRYPCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN7O2/c1-27-14-8-15(28-2)12(7-10(14)19)23-17-16(20)18(22-9-21-17)26-13-6-4-3-5-11(13)24-25-26/h3-9H,20H2,1-2H3,(H,21,22,23).
What are the key properties of 6-(benzotriazol-1-yl)-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5-diamine?
6-(benzotriazol-1-yl)-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5-diamine has a molecular weight of 397.83 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzotriazol-1-yl)-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5-diamine is sourced from PubChem (CID 19153404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).