1-(6-anilinopyrimidin-4-yl)-3-N-cyclohexyl-1,2,4-triazole-3,5-diamine

C18H22N8 — CID 58976376

IUPAC1-(6-anilinopyrimidin-4-yl)-3-N-cyclohexyl-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NC2CCCCC2)nn1-c1cc(Nc2ccccc2)ncn1
InChIInChI=1S/C18H22N8/c19-17-24-18(23-14-9-5-2-6-10-14)25-26(17)16-11-15(20-12-21-16)22-13-7-3-1-4-8-13/h1,3-4,7-8,11-12,14H,2,5-6,9-10H2,(H,20,21,22)(H3,19,23,24,25)
InChIKeyMTMWBQJMFPLOEE-UHFFFAOYSA-N
MW350.43 g/mol
LogP3.13
Rot. Bonds5

About 1-(6-anilinopyrimidin-4-yl)-3-N-cyclohexyl-1,2,4-triazole-3,5-diamine

1-(6-anilinopyrimidin-4-yl)-3-N-cyclohexyl-1,2,4-triazole-3,5-diamine (PubChem CID 58976376) has the molecular formula C18H22N8 and a molecular weight of 350.43 g/mol. Its IUPAC name is 1-(6-anilinopyrimidin-4-yl)-3-N-cyclohexyl-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-(6-anilinopyrimidin-4-yl)-3-N-cyclohexyl-1,2,4-triazole-3,5-diamine
PubChem CID58976376
Molecular FormulaC18H22N8
Molecular Weight350.43 g/mol
Exact Mass350.20
IUPAC Name1-(6-anilinopyrimidin-4-yl)-3-N-cyclohexyl-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NC2CCCCC2)nn1-c1cc(Nc2ccccc2)ncn1
InChIInChI=1S/C18H22N8/c19-17-24-18(23-14-9-5-2-6-10-14)25-26(17)16-11-15(20-12-21-16)22-13-7-3-1-4-8-13/h1,3-4,7-8,11-12,14H,2,5-6,9-10H2,(H,20,21,22)(H3,19,23,24,25)
InChIKeyMTMWBQJMFPLOEE-UHFFFAOYSA-N
XLogP3.13
TPSA106.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(6-anilinopyrimidin-4-yl)-3-N-cyclohexyl-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-(6-anilinopyrimidin-4-yl)-3-N-cyclohexyl-1,2,4-triazole-3,5-diamine (CID 58976376) is 1-(6-anilinopyrimidin-4-yl)-3-N-cyclohexyl-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-(6-anilinopyrimidin-4-yl)-3-N-cyclohexyl-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-(6-anilinopyrimidin-4-yl)-3-N-cyclohexyl-1,2,4-triazole-3,5-diamine is Nc1nc(NC2CCCCC2)nn1-c1cc(Nc2ccccc2)ncn1.
What is the InChIKey of 1-(6-anilinopyrimidin-4-yl)-3-N-cyclohexyl-1,2,4-triazole-3,5-diamine?
The InChIKey is MTMWBQJMFPLOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N8/c19-17-24-18(23-14-9-5-2-6-10-14)25-26(17)16-11-15(20-12-21-16)22-13-7-3-1-4-8-13/h1,3-4,7-8,11-12,14H,2,5-6,9-10H2,(H,20,21,22)(H3,19,23,24,25).
What are the key properties of 1-(6-anilinopyrimidin-4-yl)-3-N-cyclohexyl-1,2,4-triazole-3,5-diamine?
1-(6-anilinopyrimidin-4-yl)-3-N-cyclohexyl-1,2,4-triazole-3,5-diamine has a molecular weight of 350.43 g/mol, XLogP of 3.13, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-anilinopyrimidin-4-yl)-3-N-cyclohexyl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 58976376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).