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

C9H12ClN7 — CID 114043960

IUPAC2-chloro-6-methyl-4-N-[2-(triazol-1-yl)ethyl]pyrimidine-4,5-diamine
SMILESCc1nc(Cl)nc(NCCn2ccnn2)c1N
InChIInChI=1S/C9H12ClN7/c1-6-7(11)8(15-9(10)14-6)12-2-4-17-5-3-13-16-17/h3,5H,2,4,11H2,1H3,(H,12,14,15)
InChIKeyFTFDUSXWPJFUNE-UHFFFAOYSA-N
MW253.70 g/mol
LogP0.72
Rot. Bonds4

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

2-chloro-6-methyl-4-N-[2-(triazol-1-yl)ethyl]pyrimidine-4,5-diamine (PubChem CID 114043960) has the molecular formula C9H12ClN7 and a molecular weight of 253.70 g/mol. Its IUPAC name is 2-chloro-6-methyl-4-N-[2-(triazol-1-yl)ethyl]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name2-chloro-6-methyl-4-N-[2-(triazol-1-yl)ethyl]pyrimidine-4,5-diamine
PubChem CID114043960
Molecular FormulaC9H12ClN7
Molecular Weight253.70 g/mol
Exact Mass253.08
IUPAC Name2-chloro-6-methyl-4-N-[2-(triazol-1-yl)ethyl]pyrimidine-4,5-diamine
SMILESCc1nc(Cl)nc(NCCn2ccnn2)c1N
InChIInChI=1S/C9H12ClN7/c1-6-7(11)8(15-9(10)14-6)12-2-4-17-5-3-13-16-17/h3,5H,2,4,11H2,1H3,(H,12,14,15)
InChIKeyFTFDUSXWPJFUNE-UHFFFAOYSA-N
XLogP0.72
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.70
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-chloro-2-N,2-N-dimethyl-4-N-[2-(triazol-1-yl)ethyl]-1,3,5-triazine-2,4-diamine
CID 113413157
3-N-[2-(triazol-1-yl)ethyl]quinoxaline-2,3-diamine
CID 102987204
4-methyl-5-N-[2-(triazol-1-yl)ethyl]-1,2-thiazole-3,5-diamine
CID 103365106
5,6-dimethyl-2-pyridin-4-yl-N-[2-(triazol-1-yl)ethyl]pyrimidin-4-amine
CID 133449348
3-methyl-N-[2-(triazol-1-yl)ethyl]-1,2,4-oxadiazol-5-amine
CID 106659902
4-N-[2-(triazol-1-yl)ethyl]pyrido[2,3-d]pyrimidine-4,7-diamine
CID 133449329
2-chloro-6-methyl-4-N-(2-thiophen-2-ylethyl)pyrimidine-4,5-diamine
CID 114043536
2-chloro-6-methyl-4-N-(3-propoxypropyl)pyrimidine-4,5-diamine
CID 114043935
6-methoxy-4-N-[2-(triazol-1-yl)ethyl]pyrimidine-2,4-diamine
CID 114053221
2-methyl-6-[2-(triazol-1-yl)ethylamino]pyridine-3-carboxylic acid
CID 113412914
2-chloro-6-methyl-4-N-(3-methylsulfinylbutyl)pyrimidine-4,5-diamine
CID 114043968
6-chloro-5-nitro-N-[2-(triazol-1-yl)ethyl]pyrimidin-4-amine
CID 113413154

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methyl-4-N-[2-(triazol-1-yl)ethyl]pyrimidine-4,5-diamine?
The IUPAC name of 2-chloro-6-methyl-4-N-[2-(triazol-1-yl)ethyl]pyrimidine-4,5-diamine (CID 114043960) is 2-chloro-6-methyl-4-N-[2-(triazol-1-yl)ethyl]pyrimidine-4,5-diamine.
What is the SMILES notation for 2-chloro-6-methyl-4-N-[2-(triazol-1-yl)ethyl]pyrimidine-4,5-diamine?
The canonical SMILES for 2-chloro-6-methyl-4-N-[2-(triazol-1-yl)ethyl]pyrimidine-4,5-diamine is Cc1nc(Cl)nc(NCCn2ccnn2)c1N.
What is the InChIKey of 2-chloro-6-methyl-4-N-[2-(triazol-1-yl)ethyl]pyrimidine-4,5-diamine?
The InChIKey is FTFDUSXWPJFUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN7/c1-6-7(11)8(15-9(10)14-6)12-2-4-17-5-3-13-16-17/h3,5H,2,4,11H2,1H3,(H,12,14,15).
What are the key properties of 2-chloro-6-methyl-4-N-[2-(triazol-1-yl)ethyl]pyrimidine-4,5-diamine?
2-chloro-6-methyl-4-N-[2-(triazol-1-yl)ethyl]pyrimidine-4,5-diamine has a molecular weight of 253.70 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methyl-4-N-[2-(triazol-1-yl)ethyl]pyrimidine-4,5-diamine is sourced from PubChem (CID 114043960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).