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

C25H23ClFN5O — CID 22091786

IUPAC2-[[(2S)-2-amino-3-(2-chlorophenyl)propyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one
SMILESCn1c(NC[C@@H](N)Cc2ccccc2Cl)nc(-c2ccncc2)c(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C25H23ClFN5O/c1-32-24(33)22(16-6-8-19(27)9-7-16)23(17-10-12-29-13-11-17)31-25(32)30-15-20(28)14-18-4-2-3-5-21(18)26/h2-13,20H,14-15,28H2,1H3,(H,30,31)/t20-/m0/s1
InChIKeyZUCRBKCIXKDVNU-FQEVSTJZSA-N
MW463.94 g/mol
LogP4.28
Rot. Bonds7

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

2-[[(2S)-2-amino-3-(2-chlorophenyl)propyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one (PubChem CID 22091786) has the molecular formula C25H23ClFN5O and a molecular weight of 463.94 g/mol. Its IUPAC name is 2-[[(2S)-2-amino-3-(2-chlorophenyl)propyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one.

Molecular Properties

Compound Name2-[[(2S)-2-amino-3-(2-chlorophenyl)propyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one
PubChem CID22091786
Molecular FormulaC25H23ClFN5O
Molecular Weight463.94 g/mol
Exact Mass463.16
IUPAC Name2-[[(2S)-2-amino-3-(2-chlorophenyl)propyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one
SMILESCn1c(NC[C@@H](N)Cc2ccccc2Cl)nc(-c2ccncc2)c(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C25H23ClFN5O/c1-32-24(33)22(16-6-8-19(27)9-7-16)23(17-10-12-29-13-11-17)31-25(32)30-15-20(28)14-18-4-2-3-5-21(18)26/h2-13,20H,14-15,28H2,1H3,(H,30,31)/t20-/m0/s1
InChIKeyZUCRBKCIXKDVNU-FQEVSTJZSA-N
XLogP4.28
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.94
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-amino-3-(2-chlorophenyl)propyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The IUPAC name of 2-[[(2S)-2-amino-3-(2-chlorophenyl)propyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one (CID 22091786) is 2-[[(2S)-2-amino-3-(2-chlorophenyl)propyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one.
What is the SMILES notation for 2-[[(2S)-2-amino-3-(2-chlorophenyl)propyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The canonical SMILES for 2-[[(2S)-2-amino-3-(2-chlorophenyl)propyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one is Cn1c(NC[C@@H](N)Cc2ccccc2Cl)nc(-c2ccncc2)c(-c2ccc(F)cc2)c1=O.
What is the InChIKey of 2-[[(2S)-2-amino-3-(2-chlorophenyl)propyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The InChIKey is ZUCRBKCIXKDVNU-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H23ClFN5O/c1-32-24(33)22(16-6-8-19(27)9-7-16)23(17-10-12-29-13-11-17)31-25(32)30-15-20(28)14-18-4-2-3-5-21(18)26/h2-13,20H,14-15,28H2,1H3,(H,30,31)/t20-/m0/s1.
What are the key properties of 2-[[(2S)-2-amino-3-(2-chlorophenyl)propyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
2-[[(2S)-2-amino-3-(2-chlorophenyl)propyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one has a molecular weight of 463.94 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-amino-3-(2-chlorophenyl)propyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one is sourced from PubChem (CID 22091786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).