2-[4-[[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-methyl-6-oxo-2-propylpyrimidin-1-yl]methyl]-3-fluorophenyl]benzonitrile

C31H29FN4O2 — CID 57461052

IUPAC2-[4-[[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-methyl-6-oxo-2-propylpyrimidin-1-yl]methyl]-3-fluorophenyl]benzonitrile
SMILESCCCc1nc(C)c(-c2ccc(OCC3CC3)nc2)c(=O)n1Cc1ccc(-c2ccccc2C#N)cc1F
InChIInChI=1S/C31H29FN4O2/c1-3-6-28-35-20(2)30(24-13-14-29(34-17-24)38-19-21-9-10-21)31(37)36(28)18-25-12-11-22(15-27(25)32)26-8-5-4-7-23(26)16-33/h4-5,7-8,11-15,17,21H,3,6,9-10,18-19H2,1-2H3
InChIKeyUAISMVILBSUSEC-UHFFFAOYSA-N
MW508.60 g/mol
LogP6.08
Rot. Bonds9

About 2-[4-[[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-methyl-6-oxo-2-propylpyrimidin-1-yl]methyl]-3-fluorophenyl]benzonitrile

2-[4-[[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-methyl-6-oxo-2-propylpyrimidin-1-yl]methyl]-3-fluorophenyl]benzonitrile (PubChem CID 57461052) has the molecular formula C31H29FN4O2 and a molecular weight of 508.60 g/mol. Its IUPAC name is 2-[4-[[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-methyl-6-oxo-2-propylpyrimidin-1-yl]methyl]-3-fluorophenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-methyl-6-oxo-2-propylpyrimidin-1-yl]methyl]-3-fluorophenyl]benzonitrile
PubChem CID57461052
Molecular FormulaC31H29FN4O2
Molecular Weight508.60 g/mol
Exact Mass508.23
IUPAC Name2-[4-[[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-methyl-6-oxo-2-propylpyrimidin-1-yl]methyl]-3-fluorophenyl]benzonitrile
SMILESCCCc1nc(C)c(-c2ccc(OCC3CC3)nc2)c(=O)n1Cc1ccc(-c2ccccc2C#N)cc1F
InChIInChI=1S/C31H29FN4O2/c1-3-6-28-35-20(2)30(24-13-14-29(34-17-24)38-19-21-9-10-21)31(37)36(28)18-25-12-11-22(15-27(25)32)26-8-5-4-7-23(26)16-33/h4-5,7-8,11-15,17,21H,3,6,9-10,18-19H2,1-2H3
InChIKeyUAISMVILBSUSEC-UHFFFAOYSA-N
XLogP6.08
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.60
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-methyl-6-oxo-2-propylpyrimidin-1-yl]methyl]-3-fluorophenyl]benzonitrile?
The IUPAC name of 2-[4-[[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-methyl-6-oxo-2-propylpyrimidin-1-yl]methyl]-3-fluorophenyl]benzonitrile (CID 57461052) is 2-[4-[[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-methyl-6-oxo-2-propylpyrimidin-1-yl]methyl]-3-fluorophenyl]benzonitrile.
What is the SMILES notation for 2-[4-[[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-methyl-6-oxo-2-propylpyrimidin-1-yl]methyl]-3-fluorophenyl]benzonitrile?
The canonical SMILES for 2-[4-[[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-methyl-6-oxo-2-propylpyrimidin-1-yl]methyl]-3-fluorophenyl]benzonitrile is CCCc1nc(C)c(-c2ccc(OCC3CC3)nc2)c(=O)n1Cc1ccc(-c2ccccc2C#N)cc1F.
What is the InChIKey of 2-[4-[[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-methyl-6-oxo-2-propylpyrimidin-1-yl]methyl]-3-fluorophenyl]benzonitrile?
The InChIKey is UAISMVILBSUSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O2/c1-3-6-28-35-20(2)30(24-13-14-29(34-17-24)38-19-21-9-10-21)31(37)36(28)18-25-12-11-22(15-27(25)32)26-8-5-4-7-23(26)16-33/h4-5,7-8,11-15,17,21H,3,6,9-10,18-19H2,1-2H3.
What are the key properties of 2-[4-[[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-methyl-6-oxo-2-propylpyrimidin-1-yl]methyl]-3-fluorophenyl]benzonitrile?
2-[4-[[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-methyl-6-oxo-2-propylpyrimidin-1-yl]methyl]-3-fluorophenyl]benzonitrile has a molecular weight of 508.60 g/mol, XLogP of 6.08, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-methyl-6-oxo-2-propylpyrimidin-1-yl]methyl]-3-fluorophenyl]benzonitrile is sourced from PubChem (CID 57461052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).