4-[6-butanimidoyl-2-(4-fluorophenyl)-5-(methylamino)pyrimidin-4-yl]-2-methylphenol

C22H23FN4O — CID 143258566

IUPAC4-[6-butanimidoyl-2-(4-fluorophenyl)-5-(methylamino)pyrimidin-4-yl]-2-methylphenol
SMILES[H]/N=C(\CCC)c1nc(-c2ccc(F)cc2)nc(-c2ccc(O)c(C)c2)c1NC
InChIInChI=1S/C22H23FN4O/c1-4-5-17(24)20-21(25-3)19(15-8-11-18(28)13(2)12-15)26-22(27-20)14-6-9-16(23)10-7-14/h6-12,24-25,28H,4-5H2,1-3H3/b24-17+
InChIKeyMVTOKIRBKGCFSM-JJIBRWJFSA-N
MW378.45 g/mol
LogP5.17
Rot. Bonds6

About 4-[6-butanimidoyl-2-(4-fluorophenyl)-5-(methylamino)pyrimidin-4-yl]-2-methylphenol

4-[6-butanimidoyl-2-(4-fluorophenyl)-5-(methylamino)pyrimidin-4-yl]-2-methylphenol (PubChem CID 143258566) has the molecular formula C22H23FN4O and a molecular weight of 378.45 g/mol. Its IUPAC name is 4-[6-butanimidoyl-2-(4-fluorophenyl)-5-(methylamino)pyrimidin-4-yl]-2-methylphenol.

Molecular Properties

Compound Name4-[6-butanimidoyl-2-(4-fluorophenyl)-5-(methylamino)pyrimidin-4-yl]-2-methylphenol
PubChem CID143258566
Molecular FormulaC22H23FN4O
Molecular Weight378.45 g/mol
Exact Mass378.19
IUPAC Name4-[6-butanimidoyl-2-(4-fluorophenyl)-5-(methylamino)pyrimidin-4-yl]-2-methylphenol
SMILES[H]/N=C(\CCC)c1nc(-c2ccc(F)cc2)nc(-c2ccc(O)c(C)c2)c1NC
InChIInChI=1S/C22H23FN4O/c1-4-5-17(24)20-21(25-3)19(15-8-11-18(28)13(2)12-15)26-22(27-20)14-6-9-16(23)10-7-14/h6-12,24-25,28H,4-5H2,1-3H3/b24-17+
InChIKeyMVTOKIRBKGCFSM-JJIBRWJFSA-N
XLogP5.17
TPSA81.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.45
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-butanimidoyl-2-(4-fluorophenyl)-5-(methylamino)pyrimidin-4-yl]-2-methylphenol?
The IUPAC name of 4-[6-butanimidoyl-2-(4-fluorophenyl)-5-(methylamino)pyrimidin-4-yl]-2-methylphenol (CID 143258566) is 4-[6-butanimidoyl-2-(4-fluorophenyl)-5-(methylamino)pyrimidin-4-yl]-2-methylphenol.
What is the SMILES notation for 4-[6-butanimidoyl-2-(4-fluorophenyl)-5-(methylamino)pyrimidin-4-yl]-2-methylphenol?
The canonical SMILES for 4-[6-butanimidoyl-2-(4-fluorophenyl)-5-(methylamino)pyrimidin-4-yl]-2-methylphenol is [H]/N=C(\CCC)c1nc(-c2ccc(F)cc2)nc(-c2ccc(O)c(C)c2)c1NC.
What is the InChIKey of 4-[6-butanimidoyl-2-(4-fluorophenyl)-5-(methylamino)pyrimidin-4-yl]-2-methylphenol?
The InChIKey is MVTOKIRBKGCFSM-JJIBRWJFSA-N. The full InChI is InChI=1S/C22H23FN4O/c1-4-5-17(24)20-21(25-3)19(15-8-11-18(28)13(2)12-15)26-22(27-20)14-6-9-16(23)10-7-14/h6-12,24-25,28H,4-5H2,1-3H3/b24-17+.
What are the key properties of 4-[6-butanimidoyl-2-(4-fluorophenyl)-5-(methylamino)pyrimidin-4-yl]-2-methylphenol?
4-[6-butanimidoyl-2-(4-fluorophenyl)-5-(methylamino)pyrimidin-4-yl]-2-methylphenol has a molecular weight of 378.45 g/mol, XLogP of 5.17, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-butanimidoyl-2-(4-fluorophenyl)-5-(methylamino)pyrimidin-4-yl]-2-methylphenol is sourced from PubChem (CID 143258566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).