3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-3-methyl-1-[4-(6-propan-2-yloxypyrazin-2-yl)phenyl]butan-2-one

C26H30N4O4S — CID 158561013

IUPAC3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-3-methyl-1-[4-(6-propan-2-yloxypyrazin-2-yl)phenyl]butan-2-one
SMILESCC(C)Oc1cncc(-c2ccc(CC(=O)C(C)(C)c3ccnc(CS(=O)(=O)C4CC4)n3)cc2)n1
InChIInChI=1S/C26H30N4O4S/c1-17(2)34-25-15-27-14-21(29-25)19-7-5-18(6-8-19)13-23(31)26(3,4)22-11-12-28-24(30-22)16-35(32,33)20-9-10-20/h5-8,11-12,14-15,17,20H,9-10,13,16H2,1-4H3
InChIKeyHQWPYSZDZMKJPC-UHFFFAOYSA-N
MW494.62 g/mol
LogP3.89
Rot. Bonds10

About 3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-3-methyl-1-[4-(6-propan-2-yloxypyrazin-2-yl)phenyl]butan-2-one

3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-3-methyl-1-[4-(6-propan-2-yloxypyrazin-2-yl)phenyl]butan-2-one (PubChem CID 158561013) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is 3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-3-methyl-1-[4-(6-propan-2-yloxypyrazin-2-yl)phenyl]butan-2-one.

Molecular Properties

Compound Name3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-3-methyl-1-[4-(6-propan-2-yloxypyrazin-2-yl)phenyl]butan-2-one
PubChem CID158561013
Molecular FormulaC26H30N4O4S
Molecular Weight494.62 g/mol
Exact Mass494.20
IUPAC Name3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-3-methyl-1-[4-(6-propan-2-yloxypyrazin-2-yl)phenyl]butan-2-one
SMILESCC(C)Oc1cncc(-c2ccc(CC(=O)C(C)(C)c3ccnc(CS(=O)(=O)C4CC4)n3)cc2)n1
InChIInChI=1S/C26H30N4O4S/c1-17(2)34-25-15-27-14-21(29-25)19-7-5-18(6-8-19)13-23(31)26(3,4)22-11-12-28-24(30-22)16-35(32,33)20-9-10-20/h5-8,11-12,14-15,17,20H,9-10,13,16H2,1-4H3
InChIKeyHQWPYSZDZMKJPC-UHFFFAOYSA-N
XLogP3.89
TPSA112.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-3-methyl-1-[4-(6-propan-2-yloxypyrazin-2-yl)phenyl]butan-2-one?
The IUPAC name of 3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-3-methyl-1-[4-(6-propan-2-yloxypyrazin-2-yl)phenyl]butan-2-one (CID 158561013) is 3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-3-methyl-1-[4-(6-propan-2-yloxypyrazin-2-yl)phenyl]butan-2-one.
What is the SMILES notation for 3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-3-methyl-1-[4-(6-propan-2-yloxypyrazin-2-yl)phenyl]butan-2-one?
The canonical SMILES for 3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-3-methyl-1-[4-(6-propan-2-yloxypyrazin-2-yl)phenyl]butan-2-one is CC(C)Oc1cncc(-c2ccc(CC(=O)C(C)(C)c3ccnc(CS(=O)(=O)C4CC4)n3)cc2)n1.
What is the InChIKey of 3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-3-methyl-1-[4-(6-propan-2-yloxypyrazin-2-yl)phenyl]butan-2-one?
The InChIKey is HQWPYSZDZMKJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-17(2)34-25-15-27-14-21(29-25)19-7-5-18(6-8-19)13-23(31)26(3,4)22-11-12-28-24(30-22)16-35(32,33)20-9-10-20/h5-8,11-12,14-15,17,20H,9-10,13,16H2,1-4H3.
What are the key properties of 3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-3-methyl-1-[4-(6-propan-2-yloxypyrazin-2-yl)phenyl]butan-2-one?
3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-3-methyl-1-[4-(6-propan-2-yloxypyrazin-2-yl)phenyl]butan-2-one has a molecular weight of 494.62 g/mol, XLogP of 3.89, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-3-methyl-1-[4-(6-propan-2-yloxypyrazin-2-yl)phenyl]butan-2-one is sourced from PubChem (CID 158561013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).