4-[2-(4-aminocyclohexen-1-yl)-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile

C25H23FN4O2 — CID 118489764

IUPAC4-[2-(4-aminocyclohexen-1-yl)-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCOc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(C3=CCC(N)CC3)n(C)c2=O)cc1
InChIInChI=1S/C25H23FN4O2/c1-30-24(16-5-9-19(28)10-6-16)29-23(17-3-4-18(14-27)21(26)13-17)22(25(30)31)15-7-11-20(32-2)12-8-15/h3-5,7-8,11-13,19H,6,9-10,28H2,1-2H3
InChIKeyDVMYFOSMZXQQEW-UHFFFAOYSA-N
MW430.48 g/mol
LogP4.03
Rot. Bonds4

About 4-[2-(4-aminocyclohexen-1-yl)-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile

4-[2-(4-aminocyclohexen-1-yl)-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (PubChem CID 118489764) has the molecular formula C25H23FN4O2 and a molecular weight of 430.48 g/mol. Its IUPAC name is 4-[2-(4-aminocyclohexen-1-yl)-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(4-aminocyclohexen-1-yl)-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
PubChem CID118489764
Molecular FormulaC25H23FN4O2
Molecular Weight430.48 g/mol
Exact Mass430.18
IUPAC Name4-[2-(4-aminocyclohexen-1-yl)-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCOc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(C3=CCC(N)CC3)n(C)c2=O)cc1
InChIInChI=1S/C25H23FN4O2/c1-30-24(16-5-9-19(28)10-6-16)29-23(17-3-4-18(14-27)21(26)13-17)22(25(30)31)15-7-11-20(32-2)12-8-15/h3-5,7-8,11-13,19H,6,9-10,28H2,1-2H3
InChIKeyDVMYFOSMZXQQEW-UHFFFAOYSA-N
XLogP4.03
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminocyclohexen-1-yl)-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-(4-aminocyclohexen-1-yl)-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (CID 118489764) is 4-[2-(4-aminocyclohexen-1-yl)-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-(4-aminocyclohexen-1-yl)-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-(4-aminocyclohexen-1-yl)-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is COc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(C3=CCC(N)CC3)n(C)c2=O)cc1.
What is the InChIKey of 4-[2-(4-aminocyclohexen-1-yl)-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The InChIKey is DVMYFOSMZXQQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O2/c1-30-24(16-5-9-19(28)10-6-16)29-23(17-3-4-18(14-27)21(26)13-17)22(25(30)31)15-7-11-20(32-2)12-8-15/h3-5,7-8,11-13,19H,6,9-10,28H2,1-2H3.
What are the key properties of 4-[2-(4-aminocyclohexen-1-yl)-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
4-[2-(4-aminocyclohexen-1-yl)-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile has a molecular weight of 430.48 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminocyclohexen-1-yl)-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118489764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).