1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-methylpyrimidin-5-yl)urea

C13H11ClN8O — CID 162651046

IUPAC1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-methylpyrimidin-5-yl)urea
SMILESCc1ncncc1NC(=O)Nc1cnc(-n2nccn2)c(Cl)c1
InChIInChI=1S/C13H11ClN8O/c1-8-11(6-15-7-17-8)21-13(23)20-9-4-10(14)12(16-5-9)22-18-2-3-19-22/h2-7H,1H3,(H2,20,21,23)
InChIKeySTIHIPOYSXYOJR-UHFFFAOYSA-N
MW330.74 g/mol
LogP2.06
Rot. Bonds3

About 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-methylpyrimidin-5-yl)urea

1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-methylpyrimidin-5-yl)urea (PubChem CID 162651046) has the molecular formula C13H11ClN8O and a molecular weight of 330.74 g/mol. Its IUPAC name is 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-methylpyrimidin-5-yl)urea.

Molecular Properties

Compound Name1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-methylpyrimidin-5-yl)urea
PubChem CID162651046
Molecular FormulaC13H11ClN8O
Molecular Weight330.74 g/mol
Exact Mass330.07
IUPAC Name1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-methylpyrimidin-5-yl)urea
SMILESCc1ncncc1NC(=O)Nc1cnc(-n2nccn2)c(Cl)c1
InChIInChI=1S/C13H11ClN8O/c1-8-11(6-15-7-17-8)21-13(23)20-9-4-10(14)12(16-5-9)22-18-2-3-19-22/h2-7H,1H3,(H2,20,21,23)
InChIKeySTIHIPOYSXYOJR-UHFFFAOYSA-N
XLogP2.06
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.74
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-methylpyrimidin-5-yl)urea?
The IUPAC name of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-methylpyrimidin-5-yl)urea (CID 162651046) is 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-methylpyrimidin-5-yl)urea.
What is the SMILES notation for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-methylpyrimidin-5-yl)urea?
The canonical SMILES for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-methylpyrimidin-5-yl)urea is Cc1ncncc1NC(=O)Nc1cnc(-n2nccn2)c(Cl)c1.
What is the InChIKey of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-methylpyrimidin-5-yl)urea?
The InChIKey is STIHIPOYSXYOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN8O/c1-8-11(6-15-7-17-8)21-13(23)20-9-4-10(14)12(16-5-9)22-18-2-3-19-22/h2-7H,1H3,(H2,20,21,23).
What are the key properties of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-methylpyrimidin-5-yl)urea?
1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-methylpyrimidin-5-yl)urea has a molecular weight of 330.74 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-methylpyrimidin-5-yl)urea is sourced from PubChem (CID 162651046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).