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

C25H23ClFN5O — CID 18768005

IUPAC2-[(2-amino-3-phenylpropyl)amino]-5-(3-chloro-4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one
SMILESCn1c(NCC(N)Cc2ccccc2)nc(-c2ccncc2)c(-c2ccc(F)c(Cl)c2)c1=O
InChIInChI=1S/C25H23ClFN5O/c1-32-24(33)22(18-7-8-21(27)20(26)14-18)23(17-9-11-29-12-10-17)31-25(32)30-15-19(28)13-16-5-3-2-4-6-16/h2-12,14,19H,13,15,28H2,1H3,(H,30,31)
InChIKeyQWTZHJNPFYQGRM-UHFFFAOYSA-N
MW463.94 g/mol
LogP4.28
Rot. Bonds7

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

2-[(2-amino-3-phenylpropyl)amino]-5-(3-chloro-4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one (PubChem CID 18768005) has the molecular formula C25H23ClFN5O and a molecular weight of 463.94 g/mol. Its IUPAC name is 2-[(2-amino-3-phenylpropyl)amino]-5-(3-chloro-4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one.

Molecular Properties

Compound Name2-[(2-amino-3-phenylpropyl)amino]-5-(3-chloro-4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one
PubChem CID18768005
Molecular FormulaC25H23ClFN5O
Molecular Weight463.94 g/mol
Exact Mass463.16
IUPAC Name2-[(2-amino-3-phenylpropyl)amino]-5-(3-chloro-4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one
SMILESCn1c(NCC(N)Cc2ccccc2)nc(-c2ccncc2)c(-c2ccc(F)c(Cl)c2)c1=O
InChIInChI=1S/C25H23ClFN5O/c1-32-24(33)22(18-7-8-21(27)20(26)14-18)23(17-9-11-29-12-10-17)31-25(32)30-15-19(28)13-16-5-3-2-4-6-16/h2-12,14,19H,13,15,28H2,1H3,(H,30,31)
InChIKeyQWTZHJNPFYQGRM-UHFFFAOYSA-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-[(2-amino-3-phenylpropyl)amino]-5-(3-chloro-4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The IUPAC name of 2-[(2-amino-3-phenylpropyl)amino]-5-(3-chloro-4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one (CID 18768005) is 2-[(2-amino-3-phenylpropyl)amino]-5-(3-chloro-4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one.
What is the SMILES notation for 2-[(2-amino-3-phenylpropyl)amino]-5-(3-chloro-4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The canonical SMILES for 2-[(2-amino-3-phenylpropyl)amino]-5-(3-chloro-4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one is Cn1c(NCC(N)Cc2ccccc2)nc(-c2ccncc2)c(-c2ccc(F)c(Cl)c2)c1=O.
What is the InChIKey of 2-[(2-amino-3-phenylpropyl)amino]-5-(3-chloro-4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The InChIKey is QWTZHJNPFYQGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN5O/c1-32-24(33)22(18-7-8-21(27)20(26)14-18)23(17-9-11-29-12-10-17)31-25(32)30-15-19(28)13-16-5-3-2-4-6-16/h2-12,14,19H,13,15,28H2,1H3,(H,30,31).
What are the key properties of 2-[(2-amino-3-phenylpropyl)amino]-5-(3-chloro-4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
2-[(2-amino-3-phenylpropyl)amino]-5-(3-chloro-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-[(2-amino-3-phenylpropyl)amino]-5-(3-chloro-4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one is sourced from PubChem (CID 18768005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).