2-[2-amino-3-(2-amino-3-phenylpropyl)-5-fluorophenyl]-4-pyridin-4-yl-1H-pyrimidin-6-one

C24H22FN5O — CID 135850595

IUPAC2-[2-amino-3-(2-amino-3-phenylpropyl)-5-fluorophenyl]-4-pyridin-4-yl-1H-pyrimidin-6-one
SMILESNc1c(CC(N)Cc2ccccc2)cc(F)cc1-c1nc(-c2ccncc2)cc(=O)[nH]1
InChIInChI=1S/C24H22FN5O/c25-18-11-17(12-19(26)10-15-4-2-1-3-5-15)23(27)20(13-18)24-29-21(14-22(31)30-24)16-6-8-28-9-7-16/h1-9,11,13-14,19H,10,12,26-27H2,(H,29,30,31)
InChIKeyFXZSKPSVNDQNHL-UHFFFAOYSA-N
MW415.47 g/mol
LogP3.33
Rot. Bonds6

About 2-[2-amino-3-(2-amino-3-phenylpropyl)-5-fluorophenyl]-4-pyridin-4-yl-1H-pyrimidin-6-one

2-[2-amino-3-(2-amino-3-phenylpropyl)-5-fluorophenyl]-4-pyridin-4-yl-1H-pyrimidin-6-one (PubChem CID 135850595) has the molecular formula C24H22FN5O and a molecular weight of 415.47 g/mol. Its IUPAC name is 2-[2-amino-3-(2-amino-3-phenylpropyl)-5-fluorophenyl]-4-pyridin-4-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-amino-3-(2-amino-3-phenylpropyl)-5-fluorophenyl]-4-pyridin-4-yl-1H-pyrimidin-6-one
PubChem CID135850595
Molecular FormulaC24H22FN5O
Molecular Weight415.47 g/mol
Exact Mass415.18
IUPAC Name2-[2-amino-3-(2-amino-3-phenylpropyl)-5-fluorophenyl]-4-pyridin-4-yl-1H-pyrimidin-6-one
SMILESNc1c(CC(N)Cc2ccccc2)cc(F)cc1-c1nc(-c2ccncc2)cc(=O)[nH]1
InChIInChI=1S/C24H22FN5O/c25-18-11-17(12-19(26)10-15-4-2-1-3-5-15)23(27)20(13-18)24-29-21(14-22(31)30-24)16-6-8-28-9-7-16/h1-9,11,13-14,19H,10,12,26-27H2,(H,29,30,31)
InChIKeyFXZSKPSVNDQNHL-UHFFFAOYSA-N
XLogP3.33
TPSA110.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluorophenyl)-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 136668742
2,4-diphenyl-1H-pyrimidin-6-one
CID 135475560
4-pyridin-4-yl-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
CID 139891889
4-(5-fluoro-3-pyridinyl)-2-phenyl-1H-pyrimidin-6-one
CID 136692272
2-(3-bromophenyl)-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 135418402
2-[4-(piperidin-1-ylmethyl)phenyl]-4-pyridin-4-yl-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid)
CID 154890395
2-[3-phenylpropyl(trifluoromethyl)amino]-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 135453322
4-(2-chloro-4-fluorophenyl)-2-phenyl-1H-pyrimidin-6-one
CID 136769977
2-[2-(4-fluorophenyl)ethylamino]-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 135433523
2-[(2-methoxyphenyl)methyl]-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 135494244
4-(2-fluorophenyl)-2-phenyl-1H-pyrimidin-6-one
CID 136692393
1-(4-fluoro-2-methylphenyl)-3-phenylpropan-2-amine
CID 62720947

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-3-(2-amino-3-phenylpropyl)-5-fluorophenyl]-4-pyridin-4-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-amino-3-(2-amino-3-phenylpropyl)-5-fluorophenyl]-4-pyridin-4-yl-1H-pyrimidin-6-one (CID 135850595) is 2-[2-amino-3-(2-amino-3-phenylpropyl)-5-fluorophenyl]-4-pyridin-4-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-amino-3-(2-amino-3-phenylpropyl)-5-fluorophenyl]-4-pyridin-4-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-amino-3-(2-amino-3-phenylpropyl)-5-fluorophenyl]-4-pyridin-4-yl-1H-pyrimidin-6-one is Nc1c(CC(N)Cc2ccccc2)cc(F)cc1-c1nc(-c2ccncc2)cc(=O)[nH]1.
What is the InChIKey of 2-[2-amino-3-(2-amino-3-phenylpropyl)-5-fluorophenyl]-4-pyridin-4-yl-1H-pyrimidin-6-one?
The InChIKey is FXZSKPSVNDQNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O/c25-18-11-17(12-19(26)10-15-4-2-1-3-5-15)23(27)20(13-18)24-29-21(14-22(31)30-24)16-6-8-28-9-7-16/h1-9,11,13-14,19H,10,12,26-27H2,(H,29,30,31).
What are the key properties of 2-[2-amino-3-(2-amino-3-phenylpropyl)-5-fluorophenyl]-4-pyridin-4-yl-1H-pyrimidin-6-one?
2-[2-amino-3-(2-amino-3-phenylpropyl)-5-fluorophenyl]-4-pyridin-4-yl-1H-pyrimidin-6-one has a molecular weight of 415.47 g/mol, XLogP of 3.33, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-3-(2-amino-3-phenylpropyl)-5-fluorophenyl]-4-pyridin-4-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 135850595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).