4-[1-(4-cyclopropylphenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile

C21H16FN3O2 — CID 139324329

IUPAC4-[1-(4-cyclopropylphenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile
SMILESCc1c(O)nc(-c2ccc(C#N)c(F)c2)n(-c2ccc(C3CC3)cc2)c1=O
InChIInChI=1S/C21H16FN3O2/c1-12-20(26)24-19(15-4-5-16(11-23)18(22)10-15)25(21(12)27)17-8-6-14(7-9-17)13-2-3-13/h4-10,13,26H,2-3H2,1H3
InChIKeyFRGKYCGASUGCIS-UHFFFAOYSA-N
MW361.38 g/mol
LogP3.80
Rot. Bonds3

About 4-[1-(4-cyclopropylphenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile

4-[1-(4-cyclopropylphenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile (PubChem CID 139324329) has the molecular formula C21H16FN3O2 and a molecular weight of 361.38 g/mol. Its IUPAC name is 4-[1-(4-cyclopropylphenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[1-(4-cyclopropylphenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile
PubChem CID139324329
Molecular FormulaC21H16FN3O2
Molecular Weight361.38 g/mol
Exact Mass361.12
IUPAC Name4-[1-(4-cyclopropylphenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile
SMILESCc1c(O)nc(-c2ccc(C#N)c(F)c2)n(-c2ccc(C3CC3)cc2)c1=O
InChIInChI=1S/C21H16FN3O2/c1-12-20(26)24-19(15-4-5-16(11-23)18(22)10-15)25(21(12)27)17-8-6-14(7-9-17)13-2-3-13/h4-10,13,26H,2-3H2,1H3
InChIKeyFRGKYCGASUGCIS-UHFFFAOYSA-N
XLogP3.80
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-cyclopropylphenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[1-(4-cyclopropylphenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile (CID 139324329) is 4-[1-(4-cyclopropylphenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[1-(4-cyclopropylphenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[1-(4-cyclopropylphenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile is Cc1c(O)nc(-c2ccc(C#N)c(F)c2)n(-c2ccc(C3CC3)cc2)c1=O.
What is the InChIKey of 4-[1-(4-cyclopropylphenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile?
The InChIKey is FRGKYCGASUGCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O2/c1-12-20(26)24-19(15-4-5-16(11-23)18(22)10-15)25(21(12)27)17-8-6-14(7-9-17)13-2-3-13/h4-10,13,26H,2-3H2,1H3.
What are the key properties of 4-[1-(4-cyclopropylphenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile?
4-[1-(4-cyclopropylphenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile has a molecular weight of 361.38 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-cyclopropylphenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 139324329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).