4-[3-cyclopropyl-2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1H-pyrimidin-6-one

C14H18N6O2 — CID 146112516

IUPAC4-[3-cyclopropyl-2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
SMILESCn1c(C2C(C3CC3)CCN2c2cc(=O)[nH]cn2)n[nH]c1=O
InChIInChI=1S/C14H18N6O2/c1-19-13(17-18-14(19)22)12-9(8-2-3-8)4-5-20(12)10-6-11(21)16-7-15-10/h6-9,12H,2-5H2,1H3,(H,18,22)(H,15,16,21)
InChIKeyAPVRTVMDLXGJOR-UHFFFAOYSA-N
MW302.34 g/mol
LogP0.17
Rot. Bonds3

About 4-[3-cyclopropyl-2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1H-pyrimidin-6-one

4-[3-cyclopropyl-2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1H-pyrimidin-6-one (PubChem CID 146112516) has the molecular formula C14H18N6O2 and a molecular weight of 302.34 g/mol. Its IUPAC name is 4-[3-cyclopropyl-2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[3-cyclopropyl-2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
PubChem CID146112516
Molecular FormulaC14H18N6O2
Molecular Weight302.34 g/mol
Exact Mass302.15
IUPAC Name4-[3-cyclopropyl-2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
SMILESCn1c(C2C(C3CC3)CCN2c2cc(=O)[nH]cn2)n[nH]c1=O
InChIInChI=1S/C14H18N6O2/c1-19-13(17-18-14(19)22)12-9(8-2-3-8)4-5-20(12)10-6-11(21)16-7-15-10/h6-9,12H,2-5H2,1H3,(H,18,22)(H,15,16,21)
InChIKeyAPVRTVMDLXGJOR-UHFFFAOYSA-N
XLogP0.17
TPSA99.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-cyclopropyl-2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[3-cyclopropyl-2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1H-pyrimidin-6-one (CID 146112516) is 4-[3-cyclopropyl-2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[3-cyclopropyl-2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[3-cyclopropyl-2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1H-pyrimidin-6-one is Cn1c(C2C(C3CC3)CCN2c2cc(=O)[nH]cn2)n[nH]c1=O.
What is the InChIKey of 4-[3-cyclopropyl-2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is APVRTVMDLXGJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O2/c1-19-13(17-18-14(19)22)12-9(8-2-3-8)4-5-20(12)10-6-11(21)16-7-15-10/h6-9,12H,2-5H2,1H3,(H,18,22)(H,15,16,21).
What are the key properties of 4-[3-cyclopropyl-2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1H-pyrimidin-6-one?
4-[3-cyclopropyl-2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 302.34 g/mol, XLogP of 0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyclopropyl-2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 146112516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).