1-[4-(6-cyclopropyloxypyrazin-2-yl)phenyl]-3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-3-methylbutan-2-one

C26H28N4O4S — CID 158251168

IUPAC1-[4-(6-cyclopropyloxypyrazin-2-yl)phenyl]-3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-3-methylbutan-2-one
SMILESCC(C)(C(=O)Cc1ccc(-c2cncc(OC3CC3)n2)cc1)c1ccnc(CS(=O)(=O)C2CC2)n1
InChIInChI=1S/C26H28N4O4S/c1-26(2,22-11-12-28-24(30-22)16-35(32,33)20-9-10-20)23(31)13-17-3-5-18(6-4-17)21-14-27-15-25(29-21)34-19-7-8-19/h3-6,11-12,14-15,19-20H,7-10,13,16H2,1-2H3
InChIKeyGGSPYAUTPOQAMK-UHFFFAOYSA-N
MW492.60 g/mol
LogP3.64
Rot. Bonds10

About 1-[4-(6-cyclopropyloxypyrazin-2-yl)phenyl]-3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-3-methylbutan-2-one

1-[4-(6-cyclopropyloxypyrazin-2-yl)phenyl]-3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-3-methylbutan-2-one (PubChem CID 158251168) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is 1-[4-(6-cyclopropyloxypyrazin-2-yl)phenyl]-3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-3-methylbutan-2-one.

Molecular Properties

Compound Name1-[4-(6-cyclopropyloxypyrazin-2-yl)phenyl]-3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-3-methylbutan-2-one
PubChem CID158251168
Molecular FormulaC26H28N4O4S
Molecular Weight492.60 g/mol
Exact Mass492.18
IUPAC Name1-[4-(6-cyclopropyloxypyrazin-2-yl)phenyl]-3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-3-methylbutan-2-one
SMILESCC(C)(C(=O)Cc1ccc(-c2cncc(OC3CC3)n2)cc1)c1ccnc(CS(=O)(=O)C2CC2)n1
InChIInChI=1S/C26H28N4O4S/c1-26(2,22-11-12-28-24(30-22)16-35(32,33)20-9-10-20)23(31)13-17-3-5-18(6-4-17)21-14-27-15-25(29-21)34-19-7-8-19/h3-6,11-12,14-15,19-20H,7-10,13,16H2,1-2H3
InChIKeyGGSPYAUTPOQAMK-UHFFFAOYSA-N
XLogP3.64
TPSA112.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-cyclopropyloxypyrazin-2-yl)phenyl]-3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-3-methylbutan-2-one?
The IUPAC name of 1-[4-(6-cyclopropyloxypyrazin-2-yl)phenyl]-3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-3-methylbutan-2-one (CID 158251168) is 1-[4-(6-cyclopropyloxypyrazin-2-yl)phenyl]-3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-3-methylbutan-2-one.
What is the SMILES notation for 1-[4-(6-cyclopropyloxypyrazin-2-yl)phenyl]-3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-3-methylbutan-2-one?
The canonical SMILES for 1-[4-(6-cyclopropyloxypyrazin-2-yl)phenyl]-3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-3-methylbutan-2-one is CC(C)(C(=O)Cc1ccc(-c2cncc(OC3CC3)n2)cc1)c1ccnc(CS(=O)(=O)C2CC2)n1.
What is the InChIKey of 1-[4-(6-cyclopropyloxypyrazin-2-yl)phenyl]-3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-3-methylbutan-2-one?
The InChIKey is GGSPYAUTPOQAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4S/c1-26(2,22-11-12-28-24(30-22)16-35(32,33)20-9-10-20)23(31)13-17-3-5-18(6-4-17)21-14-27-15-25(29-21)34-19-7-8-19/h3-6,11-12,14-15,19-20H,7-10,13,16H2,1-2H3.
What are the key properties of 1-[4-(6-cyclopropyloxypyrazin-2-yl)phenyl]-3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-3-methylbutan-2-one?
1-[4-(6-cyclopropyloxypyrazin-2-yl)phenyl]-3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-3-methylbutan-2-one has a molecular weight of 492.60 g/mol, XLogP of 3.64, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-cyclopropyloxypyrazin-2-yl)phenyl]-3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-3-methylbutan-2-one is sourced from PubChem (CID 158251168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).