3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-1-(4-pyrazin-2-ylphenyl)pentan-2-one

C23H24N4O3S — CID 158561106

IUPAC3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-1-(4-pyrazin-2-ylphenyl)pentan-2-one
SMILESCCC(C(=O)Cc1ccc(-c2cnccn2)cc1)c1ccnc(CS(=O)(=O)C2CC2)n1
InChIInChI=1S/C23H24N4O3S/c1-2-19(20-9-10-26-23(27-20)15-31(29,30)18-7-8-18)22(28)13-16-3-5-17(6-4-16)21-14-24-11-12-25-21/h3-6,9-12,14,18-19H,2,7-8,13,15H2,1H3
InChIKeyHQWWYTSFLFANAP-UHFFFAOYSA-N
MW436.54 g/mol
LogP3.32
Rot. Bonds9

About 3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-1-(4-pyrazin-2-ylphenyl)pentan-2-one

3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-1-(4-pyrazin-2-ylphenyl)pentan-2-one (PubChem CID 158561106) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is 3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-1-(4-pyrazin-2-ylphenyl)pentan-2-one.

Molecular Properties

Compound Name3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-1-(4-pyrazin-2-ylphenyl)pentan-2-one
PubChem CID158561106
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-1-(4-pyrazin-2-ylphenyl)pentan-2-one
SMILESCCC(C(=O)Cc1ccc(-c2cnccn2)cc1)c1ccnc(CS(=O)(=O)C2CC2)n1
InChIInChI=1S/C23H24N4O3S/c1-2-19(20-9-10-26-23(27-20)15-31(29,30)18-7-8-18)22(28)13-16-3-5-17(6-4-16)21-14-24-11-12-25-21/h3-6,9-12,14,18-19H,2,7-8,13,15H2,1H3
InChIKeyHQWWYTSFLFANAP-UHFFFAOYSA-N
XLogP3.32
TPSA102.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-1-(4-pyrazin-2-ylphenyl)pentan-2-one?
The IUPAC name of 3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-1-(4-pyrazin-2-ylphenyl)pentan-2-one (CID 158561106) is 3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-1-(4-pyrazin-2-ylphenyl)pentan-2-one.
What is the SMILES notation for 3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-1-(4-pyrazin-2-ylphenyl)pentan-2-one?
The canonical SMILES for 3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-1-(4-pyrazin-2-ylphenyl)pentan-2-one is CCC(C(=O)Cc1ccc(-c2cnccn2)cc1)c1ccnc(CS(=O)(=O)C2CC2)n1.
What is the InChIKey of 3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-1-(4-pyrazin-2-ylphenyl)pentan-2-one?
The InChIKey is HQWWYTSFLFANAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-2-19(20-9-10-26-23(27-20)15-31(29,30)18-7-8-18)22(28)13-16-3-5-17(6-4-16)21-14-24-11-12-25-21/h3-6,9-12,14,18-19H,2,7-8,13,15H2,1H3.
What are the key properties of 3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-1-(4-pyrazin-2-ylphenyl)pentan-2-one?
3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-1-(4-pyrazin-2-ylphenyl)pentan-2-one has a molecular weight of 436.54 g/mol, XLogP of 3.32, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-1-(4-pyrazin-2-ylphenyl)pentan-2-one is sourced from PubChem (CID 158561106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).