2-[(E)-1-(3-cyclopropyloxy-2-fluorophenyl)prop-1-en-2-yl]-4-methyl-6-oxo-1H-pyrimidine-5-carbonitrile

C18H16FN3O2 — CID 167802517

IUPAC2-[(E)-1-(3-cyclopropyloxy-2-fluorophenyl)prop-1-en-2-yl]-4-methyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESC/C(=C\c1cccc(OC2CC2)c1F)c1nc(C)c(C#N)c(=O)[nH]1
InChIInChI=1S/C18H16FN3O2/c1-10(17-21-11(2)14(9-20)18(23)22-17)8-12-4-3-5-15(16(12)19)24-13-6-7-13/h3-5,8,13H,6-7H2,1-2H3,(H,21,22,23)/b10-8+
InChIKeyGEDMEQMJETVTHP-CSKARUKUSA-N
MW325.34 g/mol
LogP3.19
Rot. Bonds4

About 2-[(E)-1-(3-cyclopropyloxy-2-fluorophenyl)prop-1-en-2-yl]-4-methyl-6-oxo-1H-pyrimidine-5-carbonitrile

2-[(E)-1-(3-cyclopropyloxy-2-fluorophenyl)prop-1-en-2-yl]-4-methyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 167802517) has the molecular formula C18H16FN3O2 and a molecular weight of 325.34 g/mol. Its IUPAC name is 2-[(E)-1-(3-cyclopropyloxy-2-fluorophenyl)prop-1-en-2-yl]-4-methyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(E)-1-(3-cyclopropyloxy-2-fluorophenyl)prop-1-en-2-yl]-4-methyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID167802517
Molecular FormulaC18H16FN3O2
Molecular Weight325.34 g/mol
Exact Mass325.12
IUPAC Name2-[(E)-1-(3-cyclopropyloxy-2-fluorophenyl)prop-1-en-2-yl]-4-methyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESC/C(=C\c1cccc(OC2CC2)c1F)c1nc(C)c(C#N)c(=O)[nH]1
InChIInChI=1S/C18H16FN3O2/c1-10(17-21-11(2)14(9-20)18(23)22-17)8-12-4-3-5-15(16(12)19)24-13-6-7-13/h3-5,8,13H,6-7H2,1-2H3,(H,21,22,23)/b10-8+
InChIKeyGEDMEQMJETVTHP-CSKARUKUSA-N
XLogP3.19
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-(3-cyclopropyloxy-2-fluorophenyl)prop-1-en-2-yl]-4-methyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(E)-1-(3-cyclopropyloxy-2-fluorophenyl)prop-1-en-2-yl]-4-methyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 167802517) is 2-[(E)-1-(3-cyclopropyloxy-2-fluorophenyl)prop-1-en-2-yl]-4-methyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(E)-1-(3-cyclopropyloxy-2-fluorophenyl)prop-1-en-2-yl]-4-methyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(E)-1-(3-cyclopropyloxy-2-fluorophenyl)prop-1-en-2-yl]-4-methyl-6-oxo-1H-pyrimidine-5-carbonitrile is C/C(=C\c1cccc(OC2CC2)c1F)c1nc(C)c(C#N)c(=O)[nH]1.
What is the InChIKey of 2-[(E)-1-(3-cyclopropyloxy-2-fluorophenyl)prop-1-en-2-yl]-4-methyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is GEDMEQMJETVTHP-CSKARUKUSA-N. The full InChI is InChI=1S/C18H16FN3O2/c1-10(17-21-11(2)14(9-20)18(23)22-17)8-12-4-3-5-15(16(12)19)24-13-6-7-13/h3-5,8,13H,6-7H2,1-2H3,(H,21,22,23)/b10-8+.
What are the key properties of 2-[(E)-1-(3-cyclopropyloxy-2-fluorophenyl)prop-1-en-2-yl]-4-methyl-6-oxo-1H-pyrimidine-5-carbonitrile?
2-[(E)-1-(3-cyclopropyloxy-2-fluorophenyl)prop-1-en-2-yl]-4-methyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 325.34 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-(3-cyclopropyloxy-2-fluorophenyl)prop-1-en-2-yl]-4-methyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 167802517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).