4-[1-(4-chloropyrazol-1-yl)propan-2-yl]-2-[(3-fluorophenyl)methylamino]-1H-pyrimidin-6-one

C17H17ClFN5O — CID 136858814

IUPAC4-[1-(4-chloropyrazol-1-yl)propan-2-yl]-2-[(3-fluorophenyl)methylamino]-1H-pyrimidin-6-one
SMILESCC(Cn1cc(Cl)cn1)c1cc(=O)[nH]c(NCc2cccc(F)c2)n1
InChIInChI=1S/C17H17ClFN5O/c1-11(9-24-10-13(18)8-21-24)15-6-16(25)23-17(22-15)20-7-12-3-2-4-14(19)5-12/h2-6,8,10-11H,7,9H2,1H3,(H2,20,22,23,25)
InChIKeyBZQCIJAUFHUMBX-UHFFFAOYSA-N
MW361.81 g/mol
LogP3.17
Rot. Bonds6

About 4-[1-(4-chloropyrazol-1-yl)propan-2-yl]-2-[(3-fluorophenyl)methylamino]-1H-pyrimidin-6-one

4-[1-(4-chloropyrazol-1-yl)propan-2-yl]-2-[(3-fluorophenyl)methylamino]-1H-pyrimidin-6-one (PubChem CID 136858814) has the molecular formula C17H17ClFN5O and a molecular weight of 361.81 g/mol. Its IUPAC name is 4-[1-(4-chloropyrazol-1-yl)propan-2-yl]-2-[(3-fluorophenyl)methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-(4-chloropyrazol-1-yl)propan-2-yl]-2-[(3-fluorophenyl)methylamino]-1H-pyrimidin-6-one
PubChem CID136858814
Molecular FormulaC17H17ClFN5O
Molecular Weight361.81 g/mol
Exact Mass361.11
IUPAC Name4-[1-(4-chloropyrazol-1-yl)propan-2-yl]-2-[(3-fluorophenyl)methylamino]-1H-pyrimidin-6-one
SMILESCC(Cn1cc(Cl)cn1)c1cc(=O)[nH]c(NCc2cccc(F)c2)n1
InChIInChI=1S/C17H17ClFN5O/c1-11(9-24-10-13(18)8-21-24)15-6-16(25)23-17(22-15)20-7-12-3-2-4-14(19)5-12/h2-6,8,10-11H,7,9H2,1H3,(H2,20,22,23,25)
InChIKeyBZQCIJAUFHUMBX-UHFFFAOYSA-N
XLogP3.17
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.81
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-chloropyrazol-1-yl)propan-2-yl]-2-[(3-fluorophenyl)methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-(4-chloropyrazol-1-yl)propan-2-yl]-2-[(3-fluorophenyl)methylamino]-1H-pyrimidin-6-one (CID 136858814) is 4-[1-(4-chloropyrazol-1-yl)propan-2-yl]-2-[(3-fluorophenyl)methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-(4-chloropyrazol-1-yl)propan-2-yl]-2-[(3-fluorophenyl)methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-(4-chloropyrazol-1-yl)propan-2-yl]-2-[(3-fluorophenyl)methylamino]-1H-pyrimidin-6-one is CC(Cn1cc(Cl)cn1)c1cc(=O)[nH]c(NCc2cccc(F)c2)n1.
What is the InChIKey of 4-[1-(4-chloropyrazol-1-yl)propan-2-yl]-2-[(3-fluorophenyl)methylamino]-1H-pyrimidin-6-one?
The InChIKey is BZQCIJAUFHUMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN5O/c1-11(9-24-10-13(18)8-21-24)15-6-16(25)23-17(22-15)20-7-12-3-2-4-14(19)5-12/h2-6,8,10-11H,7,9H2,1H3,(H2,20,22,23,25).
What are the key properties of 4-[1-(4-chloropyrazol-1-yl)propan-2-yl]-2-[(3-fluorophenyl)methylamino]-1H-pyrimidin-6-one?
4-[1-(4-chloropyrazol-1-yl)propan-2-yl]-2-[(3-fluorophenyl)methylamino]-1H-pyrimidin-6-one has a molecular weight of 361.81 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-chloropyrazol-1-yl)propan-2-yl]-2-[(3-fluorophenyl)methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136858814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).