5-[(2R)-2-(furan-2-yl)pyrrolidine-1-carbonyl]-2-(1,2,4-triazol-1-ylmethyl)-1H-pyrimidin-6-one

C16H16N6O3 — CID 97128769

IUPAC5-[(2R)-2-(furan-2-yl)pyrrolidine-1-carbonyl]-2-(1,2,4-triazol-1-ylmethyl)-1H-pyrimidin-6-one
SMILESO=C(c1cnc(Cn2cncn2)[nH]c1=O)N1CCC[C@@H]1c1ccco1
InChIInChI=1S/C16H16N6O3/c23-15-11(7-18-14(20-15)8-21-10-17-9-19-21)16(24)22-5-1-3-12(22)13-4-2-6-25-13/h2,4,6-7,9-10,12H,1,3,5,8H2,(H,18,20,23)/t12-/m1/s1
InChIKeyRXDFHDRJFPZYKV-GFCCVEGCSA-N
MW340.34 g/mol
LogP0.98
Rot. Bonds4

About 5-[(2R)-2-(furan-2-yl)pyrrolidine-1-carbonyl]-2-(1,2,4-triazol-1-ylmethyl)-1H-pyrimidin-6-one

5-[(2R)-2-(furan-2-yl)pyrrolidine-1-carbonyl]-2-(1,2,4-triazol-1-ylmethyl)-1H-pyrimidin-6-one (PubChem CID 97128769) has the molecular formula C16H16N6O3 and a molecular weight of 340.34 g/mol. Its IUPAC name is 5-[(2R)-2-(furan-2-yl)pyrrolidine-1-carbonyl]-2-(1,2,4-triazol-1-ylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(2R)-2-(furan-2-yl)pyrrolidine-1-carbonyl]-2-(1,2,4-triazol-1-ylmethyl)-1H-pyrimidin-6-one
PubChem CID97128769
Molecular FormulaC16H16N6O3
Molecular Weight340.34 g/mol
Exact Mass340.13
IUPAC Name5-[(2R)-2-(furan-2-yl)pyrrolidine-1-carbonyl]-2-(1,2,4-triazol-1-ylmethyl)-1H-pyrimidin-6-one
SMILESO=C(c1cnc(Cn2cncn2)[nH]c1=O)N1CCC[C@@H]1c1ccco1
InChIInChI=1S/C16H16N6O3/c23-15-11(7-18-14(20-15)8-21-10-17-9-19-21)16(24)22-5-1-3-12(22)13-4-2-6-25-13/h2,4,6-7,9-10,12H,1,3,5,8H2,(H,18,20,23)/t12-/m1/s1
InChIKeyRXDFHDRJFPZYKV-GFCCVEGCSA-N
XLogP0.98
TPSA109.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-(furan-2-yl)pyrrolidine-1-carbonyl]-2-(1,2,4-triazol-1-ylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-[(2R)-2-(furan-2-yl)pyrrolidine-1-carbonyl]-2-(1,2,4-triazol-1-ylmethyl)-1H-pyrimidin-6-one (CID 97128769) is 5-[(2R)-2-(furan-2-yl)pyrrolidine-1-carbonyl]-2-(1,2,4-triazol-1-ylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(2R)-2-(furan-2-yl)pyrrolidine-1-carbonyl]-2-(1,2,4-triazol-1-ylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(2R)-2-(furan-2-yl)pyrrolidine-1-carbonyl]-2-(1,2,4-triazol-1-ylmethyl)-1H-pyrimidin-6-one is O=C(c1cnc(Cn2cncn2)[nH]c1=O)N1CCC[C@@H]1c1ccco1.
What is the InChIKey of 5-[(2R)-2-(furan-2-yl)pyrrolidine-1-carbonyl]-2-(1,2,4-triazol-1-ylmethyl)-1H-pyrimidin-6-one?
The InChIKey is RXDFHDRJFPZYKV-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H16N6O3/c23-15-11(7-18-14(20-15)8-21-10-17-9-19-21)16(24)22-5-1-3-12(22)13-4-2-6-25-13/h2,4,6-7,9-10,12H,1,3,5,8H2,(H,18,20,23)/t12-/m1/s1.
What are the key properties of 5-[(2R)-2-(furan-2-yl)pyrrolidine-1-carbonyl]-2-(1,2,4-triazol-1-ylmethyl)-1H-pyrimidin-6-one?
5-[(2R)-2-(furan-2-yl)pyrrolidine-1-carbonyl]-2-(1,2,4-triazol-1-ylmethyl)-1H-pyrimidin-6-one has a molecular weight of 340.34 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-(furan-2-yl)pyrrolidine-1-carbonyl]-2-(1,2,4-triazol-1-ylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 97128769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).