2-(2-fluoro-6-methoxyphenyl)-6-heptan-2-yl-5-phenylpyrimidine-4-carboxamide

C25H28FN3O2 — CID 139434398

IUPAC2-(2-fluoro-6-methoxyphenyl)-6-heptan-2-yl-5-phenylpyrimidine-4-carboxamide
SMILESCCCCCC(C)c1nc(-c2c(F)cccc2OC)nc(C(N)=O)c1-c1ccccc1
InChIInChI=1S/C25H28FN3O2/c1-4-5-7-11-16(2)22-20(17-12-8-6-9-13-17)23(24(27)30)29-25(28-22)21-18(26)14-10-15-19(21)31-3/h6,8-10,12-16H,4-5,7,11H2,1-3H3,(H2,27,30)
InChIKeyYOBKMSSBIFXYER-UHFFFAOYSA-N
MW421.52 g/mol
LogP5.74
Rot. Bonds9

About 2-(2-fluoro-6-methoxyphenyl)-6-heptan-2-yl-5-phenylpyrimidine-4-carboxamide

2-(2-fluoro-6-methoxyphenyl)-6-heptan-2-yl-5-phenylpyrimidine-4-carboxamide (PubChem CID 139434398) has the molecular formula C25H28FN3O2 and a molecular weight of 421.52 g/mol. Its IUPAC name is 2-(2-fluoro-6-methoxyphenyl)-6-heptan-2-yl-5-phenylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(2-fluoro-6-methoxyphenyl)-6-heptan-2-yl-5-phenylpyrimidine-4-carboxamide
PubChem CID139434398
Molecular FormulaC25H28FN3O2
Molecular Weight421.52 g/mol
Exact Mass421.22
IUPAC Name2-(2-fluoro-6-methoxyphenyl)-6-heptan-2-yl-5-phenylpyrimidine-4-carboxamide
SMILESCCCCCC(C)c1nc(-c2c(F)cccc2OC)nc(C(N)=O)c1-c1ccccc1
InChIInChI=1S/C25H28FN3O2/c1-4-5-7-11-16(2)22-20(17-12-8-6-9-13-17)23(24(27)30)29-25(28-22)21-18(26)14-10-15-19(21)31-3/h6,8-10,12-16H,4-5,7,11H2,1-3H3,(H2,27,30)
InChIKeyYOBKMSSBIFXYER-UHFFFAOYSA-N
XLogP5.74
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.52
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-6-methoxyphenyl)-6-heptan-2-yl-5-phenylpyrimidine-4-carboxamide?
The IUPAC name of 2-(2-fluoro-6-methoxyphenyl)-6-heptan-2-yl-5-phenylpyrimidine-4-carboxamide (CID 139434398) is 2-(2-fluoro-6-methoxyphenyl)-6-heptan-2-yl-5-phenylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-(2-fluoro-6-methoxyphenyl)-6-heptan-2-yl-5-phenylpyrimidine-4-carboxamide?
The canonical SMILES for 2-(2-fluoro-6-methoxyphenyl)-6-heptan-2-yl-5-phenylpyrimidine-4-carboxamide is CCCCCC(C)c1nc(-c2c(F)cccc2OC)nc(C(N)=O)c1-c1ccccc1.
What is the InChIKey of 2-(2-fluoro-6-methoxyphenyl)-6-heptan-2-yl-5-phenylpyrimidine-4-carboxamide?
The InChIKey is YOBKMSSBIFXYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O2/c1-4-5-7-11-16(2)22-20(17-12-8-6-9-13-17)23(24(27)30)29-25(28-22)21-18(26)14-10-15-19(21)31-3/h6,8-10,12-16H,4-5,7,11H2,1-3H3,(H2,27,30).
What are the key properties of 2-(2-fluoro-6-methoxyphenyl)-6-heptan-2-yl-5-phenylpyrimidine-4-carboxamide?
2-(2-fluoro-6-methoxyphenyl)-6-heptan-2-yl-5-phenylpyrimidine-4-carboxamide has a molecular weight of 421.52 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-6-methoxyphenyl)-6-heptan-2-yl-5-phenylpyrimidine-4-carboxamide is sourced from PubChem (CID 139434398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).