5-[5-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1H-1,2,4-triazol-3-yl]-1H-pyridin-2-one

C21H19N7O — CID 137143951

IUPAC5-[5-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1H-1,2,4-triazol-3-yl]-1H-pyridin-2-one
SMILESNc1ncc(-c2ccc(C3(c4nc(-c5ccc(=O)[nH]c5)n[nH]4)CCC3)cc2)cn1
InChIInChI=1S/C21H19N7O/c22-20-24-11-15(12-25-20)13-2-5-16(6-3-13)21(8-1-9-21)19-26-18(27-28-19)14-4-7-17(29)23-10-14/h2-7,10-12H,1,8-9H2,(H,23,29)(H2,22,24,25)(H,26,27,28)
InChIKeyLEGJMLSDUSDOES-UHFFFAOYSA-N
MW385.43 g/mol
LogP2.67
Rot. Bonds4

About 5-[5-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1H-1,2,4-triazol-3-yl]-1H-pyridin-2-one

5-[5-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1H-1,2,4-triazol-3-yl]-1H-pyridin-2-one (PubChem CID 137143951) has the molecular formula C21H19N7O and a molecular weight of 385.43 g/mol. Its IUPAC name is 5-[5-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1H-1,2,4-triazol-3-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[5-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1H-1,2,4-triazol-3-yl]-1H-pyridin-2-one
PubChem CID137143951
Molecular FormulaC21H19N7O
Molecular Weight385.43 g/mol
Exact Mass385.17
IUPAC Name5-[5-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1H-1,2,4-triazol-3-yl]-1H-pyridin-2-one
SMILESNc1ncc(-c2ccc(C3(c4nc(-c5ccc(=O)[nH]c5)n[nH]4)CCC3)cc2)cn1
InChIInChI=1S/C21H19N7O/c22-20-24-11-15(12-25-20)13-2-5-16(6-3-13)21(8-1-9-21)19-26-18(27-28-19)14-4-7-17(29)23-10-14/h2-7,10-12H,1,8-9H2,(H,23,29)(H2,22,24,25)(H,26,27,28)
InChIKeyLEGJMLSDUSDOES-UHFFFAOYSA-N
XLogP2.67
TPSA126.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1H-1,2,4-triazol-3-yl]-1H-pyridin-2-one?
The IUPAC name of 5-[5-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1H-1,2,4-triazol-3-yl]-1H-pyridin-2-one (CID 137143951) is 5-[5-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1H-1,2,4-triazol-3-yl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[5-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1H-1,2,4-triazol-3-yl]-1H-pyridin-2-one?
The canonical SMILES for 5-[5-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1H-1,2,4-triazol-3-yl]-1H-pyridin-2-one is Nc1ncc(-c2ccc(C3(c4nc(-c5ccc(=O)[nH]c5)n[nH]4)CCC3)cc2)cn1.
What is the InChIKey of 5-[5-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1H-1,2,4-triazol-3-yl]-1H-pyridin-2-one?
The InChIKey is LEGJMLSDUSDOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O/c22-20-24-11-15(12-25-20)13-2-5-16(6-3-13)21(8-1-9-21)19-26-18(27-28-19)14-4-7-17(29)23-10-14/h2-7,10-12H,1,8-9H2,(H,23,29)(H2,22,24,25)(H,26,27,28).
What are the key properties of 5-[5-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1H-1,2,4-triazol-3-yl]-1H-pyridin-2-one?
5-[5-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1H-1,2,4-triazol-3-yl]-1H-pyridin-2-one has a molecular weight of 385.43 g/mol, XLogP of 2.67, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1H-1,2,4-triazol-3-yl]-1H-pyridin-2-one is sourced from PubChem (CID 137143951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).