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

C9H12ClN7 — CID 80681526

IUPAC6-chloro-4-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidine-4,5-diamine
SMILESCn1cnc(CCNc2ncnc(Cl)c2N)n1
InChIInChI=1S/C9H12ClN7/c1-17-5-15-6(16-17)2-3-12-9-7(11)8(10)13-4-14-9/h4-5H,2-3,11H2,1H3,(H,12,13,14)
InChIKeyRRBNYVOLJXPFMB-UHFFFAOYSA-N
MW253.70 g/mol
LogP0.50
Rot. Bonds4

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

6-chloro-4-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidine-4,5-diamine (PubChem CID 80681526) has the molecular formula C9H12ClN7 and a molecular weight of 253.70 g/mol. Its IUPAC name is 6-chloro-4-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-chloro-4-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidine-4,5-diamine
PubChem CID80681526
Molecular FormulaC9H12ClN7
Molecular Weight253.70 g/mol
Exact Mass253.08
IUPAC Name6-chloro-4-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidine-4,5-diamine
SMILESCn1cnc(CCNc2ncnc(Cl)c2N)n1
InChIInChI=1S/C9H12ClN7/c1-17-5-15-6(16-17)2-3-12-9-7(11)8(10)13-4-14-9/h4-5H,2-3,11H2,1H3,(H,12,13,14)
InChIKeyRRBNYVOLJXPFMB-UHFFFAOYSA-N
XLogP0.50
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 ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-methyl-4-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-6-N-propylpyrimidine-4,6-diamine
CID 80853003
4-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,5-thiadiazol-3-amine
CID 80688542
6-chloro-4-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]pyrimidine-4,5-diamine
CID 114185738
3,6-dichloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazin-5-amine
CID 81037852
6-chloro-4-N-[2-(4-fluorophenyl)ethyl]pyrimidine-4,5-diamine
CID 55134343
5-methyl-4-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidine-2,4-diamine
CID 80854180
4-chloro-1-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine
CID 80680586
4-[(5-amino-6-chloropyrimidin-4-yl)amino]butan-2-ol
CID 64927663
6-chloro-4-N-[2-(4-methylpiperidin-1-yl)ethyl]pyrimidine-4,5-diamine
CID 63024118
5-methyl-4-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-propylpyrimidine-4,6-diamine
CID 80991865
6-chloro-4-N-(2-thiomorpholin-4-ylethyl)pyrimidine-4,5-diamine
CID 106324872
6-chloro-4-N-(2-thiophen-2-ylethyl)pyrimidine-4,5-diamine
CID 23477636

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidine-4,5-diamine?
The IUPAC name of 6-chloro-4-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidine-4,5-diamine (CID 80681526) is 6-chloro-4-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidine-4,5-diamine.
What is the SMILES notation for 6-chloro-4-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidine-4,5-diamine?
The canonical SMILES for 6-chloro-4-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidine-4,5-diamine is Cn1cnc(CCNc2ncnc(Cl)c2N)n1.
What is the InChIKey of 6-chloro-4-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidine-4,5-diamine?
The InChIKey is RRBNYVOLJXPFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN7/c1-17-5-15-6(16-17)2-3-12-9-7(11)8(10)13-4-14-9/h4-5H,2-3,11H2,1H3,(H,12,13,14).
What are the key properties of 6-chloro-4-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidine-4,5-diamine?
6-chloro-4-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidine-4,5-diamine has a molecular weight of 253.70 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidine-4,5-diamine is sourced from PubChem (CID 80681526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).