1-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]piperidin-4-one

C18H22N4O3S — CID 53490623

IUPAC1-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]piperidin-4-one
SMILESCC(C)c1ccc(S(=O)(=O)c2cnc(N3CCC(=O)CC3)nc2N)cc1
InChIInChI=1S/C18H22N4O3S/c1-12(2)13-3-5-15(6-4-13)26(24,25)16-11-20-18(21-17(16)19)22-9-7-14(23)8-10-22/h3-6,11-12H,7-10H2,1-2H3,(H2,19,20,21)
InChIKeyRURROBZFDFLCTC-UHFFFAOYSA-N
MW374.47 g/mol
LogP2.18
Rot. Bonds4

About 1-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]piperidin-4-one

1-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]piperidin-4-one (PubChem CID 53490623) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 1-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]piperidin-4-one.

Molecular Properties

Compound Name1-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]piperidin-4-one
PubChem CID53490623
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name1-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]piperidin-4-one
SMILESCC(C)c1ccc(S(=O)(=O)c2cnc(N3CCC(=O)CC3)nc2N)cc1
InChIInChI=1S/C18H22N4O3S/c1-12(2)13-3-5-15(6-4-13)26(24,25)16-11-20-18(21-17(16)19)22-9-7-14(23)8-10-22/h3-6,11-12H,7-10H2,1-2H3,(H2,19,20,21)
InChIKeyRURROBZFDFLCTC-UHFFFAOYSA-N
XLogP2.18
TPSA106.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]piperidin-4-one?
The IUPAC name of 1-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]piperidin-4-one (CID 53490623) is 1-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]piperidin-4-one.
What is the SMILES notation for 1-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]piperidin-4-one?
The canonical SMILES for 1-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]piperidin-4-one is CC(C)c1ccc(S(=O)(=O)c2cnc(N3CCC(=O)CC3)nc2N)cc1.
What is the InChIKey of 1-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]piperidin-4-one?
The InChIKey is RURROBZFDFLCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-12(2)13-3-5-15(6-4-13)26(24,25)16-11-20-18(21-17(16)19)22-9-7-14(23)8-10-22/h3-6,11-12H,7-10H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]piperidin-4-one?
1-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]piperidin-4-one has a molecular weight of 374.47 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]piperidin-4-one is sourced from PubChem (CID 53490623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).