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

C25H24FN5O — CID 22091783

IUPAC2-[[(3R)-3-amino-3-phenylpropyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one
SMILESCn1c(NCC[C@@H](N)c2ccccc2)nc(-c2ccncc2)c(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C25H24FN5O/c1-31-24(32)22(18-7-9-20(26)10-8-18)23(19-11-14-28-15-12-19)30-25(31)29-16-13-21(27)17-5-3-2-4-6-17/h2-12,14-15,21H,13,16,27H2,1H3,(H,29,30)/t21-/m1/s1
InChIKeyDDVPIZNSURFYGG-OAQYLSRUSA-N
MW429.50 g/mol
LogP4.15
Rot. Bonds7

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

2-[[(3R)-3-amino-3-phenylpropyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one (PubChem CID 22091783) has the molecular formula C25H24FN5O and a molecular weight of 429.50 g/mol. Its IUPAC name is 2-[[(3R)-3-amino-3-phenylpropyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one.

Molecular Properties

Compound Name2-[[(3R)-3-amino-3-phenylpropyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one
PubChem CID22091783
Molecular FormulaC25H24FN5O
Molecular Weight429.50 g/mol
Exact Mass429.20
IUPAC Name2-[[(3R)-3-amino-3-phenylpropyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one
SMILESCn1c(NCC[C@@H](N)c2ccccc2)nc(-c2ccncc2)c(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C25H24FN5O/c1-31-24(32)22(18-7-9-20(26)10-8-18)23(19-11-14-28-15-12-19)30-25(31)29-16-13-21(27)17-5-3-2-4-6-17/h2-12,14-15,21H,13,16,27H2,1H3,(H,29,30)/t21-/m1/s1
InChIKeyDDVPIZNSURFYGG-OAQYLSRUSA-N
XLogP4.15
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-3-amino-3-phenylpropyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The IUPAC name of 2-[[(3R)-3-amino-3-phenylpropyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one (CID 22091783) is 2-[[(3R)-3-amino-3-phenylpropyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one.
What is the SMILES notation for 2-[[(3R)-3-amino-3-phenylpropyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The canonical SMILES for 2-[[(3R)-3-amino-3-phenylpropyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one is Cn1c(NCC[C@@H](N)c2ccccc2)nc(-c2ccncc2)c(-c2ccc(F)cc2)c1=O.
What is the InChIKey of 2-[[(3R)-3-amino-3-phenylpropyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The InChIKey is DDVPIZNSURFYGG-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H24FN5O/c1-31-24(32)22(18-7-9-20(26)10-8-18)23(19-11-14-28-15-12-19)30-25(31)29-16-13-21(27)17-5-3-2-4-6-17/h2-12,14-15,21H,13,16,27H2,1H3,(H,29,30)/t21-/m1/s1.
What are the key properties of 2-[[(3R)-3-amino-3-phenylpropyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
2-[[(3R)-3-amino-3-phenylpropyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one has a molecular weight of 429.50 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-3-amino-3-phenylpropyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one is sourced from PubChem (CID 22091783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).