2-[[3-amino-3-(2-methylphenyl)propyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one

C26H26FN5O — CID 18467194

IUPAC2-[[3-amino-3-(2-methylphenyl)propyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one
SMILESCc1ccccc1C(N)CCNc1nc(-c2ccncc2)c(-c2ccc(F)cc2)c(=O)n1C
InChIInChI=1S/C26H26FN5O/c1-17-5-3-4-6-21(17)22(28)13-16-30-26-31-24(19-11-14-29-15-12-19)23(25(33)32(26)2)18-7-9-20(27)10-8-18/h3-12,14-15,22H,13,16,28H2,1-2H3,(H,30,31)
InChIKeyOEONSBCFBYXFIR-UHFFFAOYSA-N
MW443.53 g/mol
LogP4.46
Rot. Bonds7

About 2-[[3-amino-3-(2-methylphenyl)propyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one

2-[[3-amino-3-(2-methylphenyl)propyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one (PubChem CID 18467194) has the molecular formula C26H26FN5O and a molecular weight of 443.53 g/mol. Its IUPAC name is 2-[[3-amino-3-(2-methylphenyl)propyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one.

Molecular Properties

Compound Name2-[[3-amino-3-(2-methylphenyl)propyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one
PubChem CID18467194
Molecular FormulaC26H26FN5O
Molecular Weight443.53 g/mol
Exact Mass443.21
IUPAC Name2-[[3-amino-3-(2-methylphenyl)propyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one
SMILESCc1ccccc1C(N)CCNc1nc(-c2ccncc2)c(-c2ccc(F)cc2)c(=O)n1C
InChIInChI=1S/C26H26FN5O/c1-17-5-3-4-6-21(17)22(28)13-16-30-26-31-24(19-11-14-29-15-12-19)23(25(33)32(26)2)18-7-9-20(27)10-8-18/h3-12,14-15,22H,13,16,28H2,1-2H3,(H,30,31)
InChIKeyOEONSBCFBYXFIR-UHFFFAOYSA-N
XLogP4.46
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-amino-3-(2-methylphenyl)propyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The IUPAC name of 2-[[3-amino-3-(2-methylphenyl)propyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one (CID 18467194) is 2-[[3-amino-3-(2-methylphenyl)propyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one.
What is the SMILES notation for 2-[[3-amino-3-(2-methylphenyl)propyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The canonical SMILES for 2-[[3-amino-3-(2-methylphenyl)propyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one is Cc1ccccc1C(N)CCNc1nc(-c2ccncc2)c(-c2ccc(F)cc2)c(=O)n1C.
What is the InChIKey of 2-[[3-amino-3-(2-methylphenyl)propyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The InChIKey is OEONSBCFBYXFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O/c1-17-5-3-4-6-21(17)22(28)13-16-30-26-31-24(19-11-14-29-15-12-19)23(25(33)32(26)2)18-7-9-20(27)10-8-18/h3-12,14-15,22H,13,16,28H2,1-2H3,(H,30,31).
What are the key properties of 2-[[3-amino-3-(2-methylphenyl)propyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
2-[[3-amino-3-(2-methylphenyl)propyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one has a molecular weight of 443.53 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-amino-3-(2-methylphenyl)propyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one is sourced from PubChem (CID 18467194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).