5-chloro-4-[4-methyl-5-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]pyrimidin-2-amine

C13H18ClN7 — CID 171659684

IUPAC5-chloro-4-[4-methyl-5-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]pyrimidin-2-amine
SMILESCN1CCC(c2nnc(-c3nc(N)ncc3Cl)n2C)CC1
InChIInChI=1S/C13H18ClN7/c1-20-5-3-8(4-6-20)11-18-19-12(21(11)2)10-9(14)7-16-13(15)17-10/h7-8H,3-6H2,1-2H3,(H2,15,16,17)
InChIKeyKFWCSVGTONRGCB-UHFFFAOYSA-N
MW307.79 g/mol
LogP1.32
Rot. Bonds2

About 5-chloro-4-[4-methyl-5-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]pyrimidin-2-amine

5-chloro-4-[4-methyl-5-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]pyrimidin-2-amine (PubChem CID 171659684) has the molecular formula C13H18ClN7 and a molecular weight of 307.79 g/mol. Its IUPAC name is 5-chloro-4-[4-methyl-5-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-4-[4-methyl-5-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]pyrimidin-2-amine
PubChem CID171659684
Molecular FormulaC13H18ClN7
Molecular Weight307.79 g/mol
Exact Mass307.13
IUPAC Name5-chloro-4-[4-methyl-5-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]pyrimidin-2-amine
SMILESCN1CCC(c2nnc(-c3nc(N)ncc3Cl)n2C)CC1
InChIInChI=1S/C13H18ClN7/c1-20-5-3-8(4-6-20)11-18-19-12(21(11)2)10-9(14)7-16-13(15)17-10/h7-8H,3-6H2,1-2H3,(H2,15,16,17)
InChIKeyKFWCSVGTONRGCB-UHFFFAOYSA-N
XLogP1.32
TPSA85.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.79
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[4-methyl-5-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]pyrimidin-2-amine?
The IUPAC name of 5-chloro-4-[4-methyl-5-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]pyrimidin-2-amine (CID 171659684) is 5-chloro-4-[4-methyl-5-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-4-[4-methyl-5-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]pyrimidin-2-amine?
The canonical SMILES for 5-chloro-4-[4-methyl-5-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]pyrimidin-2-amine is CN1CCC(c2nnc(-c3nc(N)ncc3Cl)n2C)CC1.
What is the InChIKey of 5-chloro-4-[4-methyl-5-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]pyrimidin-2-amine?
The InChIKey is KFWCSVGTONRGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN7/c1-20-5-3-8(4-6-20)11-18-19-12(21(11)2)10-9(14)7-16-13(15)17-10/h7-8H,3-6H2,1-2H3,(H2,15,16,17).
What are the key properties of 5-chloro-4-[4-methyl-5-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]pyrimidin-2-amine?
5-chloro-4-[4-methyl-5-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]pyrimidin-2-amine has a molecular weight of 307.79 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[4-methyl-5-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 171659684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).