5-chloro-4-(2,2-dimethylpiperazin-1-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one

C15H17ClFN5O — CID 137291482

IUPAC5-chloro-4-(2,2-dimethylpiperazin-1-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one
SMILESCC1(C)CNCCN1c1nc(-c2ccnc(F)c2)[nH]c(=O)c1Cl
InChIInChI=1S/C15H17ClFN5O/c1-15(2)8-18-5-6-22(15)13-11(16)14(23)21-12(20-13)9-3-4-19-10(17)7-9/h3-4,7,18H,5-6,8H2,1-2H3,(H,20,21,23)
InChIKeyMGPPTLOYHVNSFH-UHFFFAOYSA-N
MW337.79 g/mol
LogP1.81
Rot. Bonds2

About 5-chloro-4-(2,2-dimethylpiperazin-1-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one

5-chloro-4-(2,2-dimethylpiperazin-1-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one (PubChem CID 137291482) has the molecular formula C15H17ClFN5O and a molecular weight of 337.79 g/mol. Its IUPAC name is 5-chloro-4-(2,2-dimethylpiperazin-1-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(2,2-dimethylpiperazin-1-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one
PubChem CID137291482
Molecular FormulaC15H17ClFN5O
Molecular Weight337.79 g/mol
Exact Mass337.11
IUPAC Name5-chloro-4-(2,2-dimethylpiperazin-1-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one
SMILESCC1(C)CNCCN1c1nc(-c2ccnc(F)c2)[nH]c(=O)c1Cl
InChIInChI=1S/C15H17ClFN5O/c1-15(2)8-18-5-6-22(15)13-11(16)14(23)21-12(20-13)9-3-4-19-10(17)7-9/h3-4,7,18H,5-6,8H2,1-2H3,(H,20,21,23)
InChIKeyMGPPTLOYHVNSFH-UHFFFAOYSA-N
XLogP1.81
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.79
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(2,2-dimethylpiperazin-1-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(2,2-dimethylpiperazin-1-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one (CID 137291482) is 5-chloro-4-(2,2-dimethylpiperazin-1-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(2,2-dimethylpiperazin-1-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(2,2-dimethylpiperazin-1-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one is CC1(C)CNCCN1c1nc(-c2ccnc(F)c2)[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-(2,2-dimethylpiperazin-1-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one?
The InChIKey is MGPPTLOYHVNSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN5O/c1-15(2)8-18-5-6-22(15)13-11(16)14(23)21-12(20-13)9-3-4-19-10(17)7-9/h3-4,7,18H,5-6,8H2,1-2H3,(H,20,21,23).
What are the key properties of 5-chloro-4-(2,2-dimethylpiperazin-1-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one?
5-chloro-4-(2,2-dimethylpiperazin-1-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one has a molecular weight of 337.79 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(2,2-dimethylpiperazin-1-yl)-2-(2-fluoro-4-pyridinyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137291482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).