N-[2-(oxan-4-yl)pyrimidin-5-yl]-3-phenyltriazole-4-carboxamide

C18H18N6O2 — CID 155957650

IUPACN-[2-(oxan-4-yl)pyrimidin-5-yl]-3-phenyltriazole-4-carboxamide
SMILESO=C(Nc1cnc(C2CCOCC2)nc1)c1cnnn1-c1ccccc1
InChIInChI=1S/C18H18N6O2/c25-18(16-12-21-23-24(16)15-4-2-1-3-5-15)22-14-10-19-17(20-11-14)13-6-8-26-9-7-13/h1-5,10-13H,6-9H2,(H,22,25)
InChIKeyZEYSCVKNUMUZMZ-UHFFFAOYSA-N
MW350.38 g/mol
LogP2.20
Rot. Bonds4

About N-[2-(oxan-4-yl)pyrimidin-5-yl]-3-phenyltriazole-4-carboxamide

N-[2-(oxan-4-yl)pyrimidin-5-yl]-3-phenyltriazole-4-carboxamide (PubChem CID 155957650) has the molecular formula C18H18N6O2 and a molecular weight of 350.38 g/mol. Its IUPAC name is N-[2-(oxan-4-yl)pyrimidin-5-yl]-3-phenyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(oxan-4-yl)pyrimidin-5-yl]-3-phenyltriazole-4-carboxamide
PubChem CID155957650
Molecular FormulaC18H18N6O2
Molecular Weight350.38 g/mol
Exact Mass350.15
IUPAC NameN-[2-(oxan-4-yl)pyrimidin-5-yl]-3-phenyltriazole-4-carboxamide
SMILESO=C(Nc1cnc(C2CCOCC2)nc1)c1cnnn1-c1ccccc1
InChIInChI=1S/C18H18N6O2/c25-18(16-12-21-23-24(16)15-4-2-1-3-5-15)22-14-10-19-17(20-11-14)13-6-8-26-9-7-13/h1-5,10-13H,6-9H2,(H,22,25)
InChIKeyZEYSCVKNUMUZMZ-UHFFFAOYSA-N
XLogP2.20
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(oxan-4-yl)pyrimidin-5-yl]-3-phenyltriazole-4-carboxamide?
The IUPAC name of N-[2-(oxan-4-yl)pyrimidin-5-yl]-3-phenyltriazole-4-carboxamide (CID 155957650) is N-[2-(oxan-4-yl)pyrimidin-5-yl]-3-phenyltriazole-4-carboxamide.
What is the SMILES notation for N-[2-(oxan-4-yl)pyrimidin-5-yl]-3-phenyltriazole-4-carboxamide?
The canonical SMILES for N-[2-(oxan-4-yl)pyrimidin-5-yl]-3-phenyltriazole-4-carboxamide is O=C(Nc1cnc(C2CCOCC2)nc1)c1cnnn1-c1ccccc1.
What is the InChIKey of N-[2-(oxan-4-yl)pyrimidin-5-yl]-3-phenyltriazole-4-carboxamide?
The InChIKey is ZEYSCVKNUMUZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2/c25-18(16-12-21-23-24(16)15-4-2-1-3-5-15)22-14-10-19-17(20-11-14)13-6-8-26-9-7-13/h1-5,10-13H,6-9H2,(H,22,25).
What are the key properties of N-[2-(oxan-4-yl)pyrimidin-5-yl]-3-phenyltriazole-4-carboxamide?
N-[2-(oxan-4-yl)pyrimidin-5-yl]-3-phenyltriazole-4-carboxamide has a molecular weight of 350.38 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(oxan-4-yl)pyrimidin-5-yl]-3-phenyltriazole-4-carboxamide is sourced from PubChem (CID 155957650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).