5-chloro-4-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidine-4,6-diamine

C9H12ClN7 — CID 113372633

IUPAC5-chloro-4-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidine-4,6-diamine
SMILESCC(Nc1ncnc(N)c1Cl)c1nncn1C
InChIInChI=1S/C9H12ClN7/c1-5(9-16-14-4-17(9)2)15-8-6(10)7(11)12-3-13-8/h3-5H,1-2H3,(H3,11,12,13,15)
InChIKeyUCDOBDUUMZQYGE-UHFFFAOYSA-N
MW253.70 g/mol
LogP1.01
Rot. Bonds3

About 5-chloro-4-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidine-4,6-diamine

5-chloro-4-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidine-4,6-diamine (PubChem CID 113372633) has the molecular formula C9H12ClN7 and a molecular weight of 253.70 g/mol. Its IUPAC name is 5-chloro-4-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-chloro-4-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidine-4,6-diamine
PubChem CID113372633
Molecular FormulaC9H12ClN7
Molecular Weight253.70 g/mol
Exact Mass253.08
IUPAC Name5-chloro-4-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidine-4,6-diamine
SMILESCC(Nc1ncnc(N)c1Cl)c1nncn1C
InChIInChI=1S/C9H12ClN7/c1-5(9-16-14-4-17(9)2)15-8-6(10)7(11)12-3-13-8/h3-5H,1-2H3,(H3,11,12,13,15)
InChIKeyUCDOBDUUMZQYGE-UHFFFAOYSA-N
XLogP1.01
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.70
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidine-4,6-diamine?
The IUPAC name of 5-chloro-4-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidine-4,6-diamine (CID 113372633) is 5-chloro-4-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 5-chloro-4-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidine-4,6-diamine?
The canonical SMILES for 5-chloro-4-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidine-4,6-diamine is CC(Nc1ncnc(N)c1Cl)c1nncn1C.
What is the InChIKey of 5-chloro-4-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidine-4,6-diamine?
The InChIKey is UCDOBDUUMZQYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN7/c1-5(9-16-14-4-17(9)2)15-8-6(10)7(11)12-3-13-8/h3-5H,1-2H3,(H3,11,12,13,15).
What are the key properties of 5-chloro-4-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidine-4,6-diamine?
5-chloro-4-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidine-4,6-diamine has a molecular weight of 253.70 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 113372633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).