(6-ethoxypyrimidin-4-yl)-(4-methylsulfonylpiperazin-1-yl)methanone

C12H18N4O4S — CID 91816284

IUPAC(6-ethoxypyrimidin-4-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCCOc1cc(C(=O)N2CCN(S(C)(=O)=O)CC2)ncn1
InChIInChI=1S/C12H18N4O4S/c1-3-20-11-8-10(13-9-14-11)12(17)15-4-6-16(7-5-15)21(2,18)19/h8-9H,3-7H2,1-2H3
InChIKeyFQGRCNXUXOWPSO-UHFFFAOYSA-N
MW314.37 g/mol
LogP-0.41
Rot. Bonds4

About (6-ethoxypyrimidin-4-yl)-(4-methylsulfonylpiperazin-1-yl)methanone

(6-ethoxypyrimidin-4-yl)-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 91816284) has the molecular formula C12H18N4O4S and a molecular weight of 314.37 g/mol. Its IUPAC name is (6-ethoxypyrimidin-4-yl)-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(6-ethoxypyrimidin-4-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID91816284
Molecular FormulaC12H18N4O4S
Molecular Weight314.37 g/mol
Exact Mass314.10
IUPAC Name(6-ethoxypyrimidin-4-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCCOc1cc(C(=O)N2CCN(S(C)(=O)=O)CC2)ncn1
InChIInChI=1S/C12H18N4O4S/c1-3-20-11-8-10(13-9-14-11)12(17)15-4-6-16(7-5-15)21(2,18)19/h8-9H,3-7H2,1-2H3
InChIKeyFQGRCNXUXOWPSO-UHFFFAOYSA-N
XLogP-0.41
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 5-0.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2,6-Dimethoxypyrimidin-4-yl)-morpholin-4-ylmethanone
CID 3286661
6-ethoxy-N-(2,2,2-trifluoroethyl)pyrimidine-4-carboxamide
CID 91816289
2,6-dimethoxy-N-[2-[(2S)-4-methylmorpholin-2-yl]ethyl]pyrimidine-4-carboxamide
CID 95229551
N-[(3S)-1,1-dioxothiolan-3-yl]-6-ethoxypyrimidine-4-carboxamide
CID 100668929
N-[[(2R)-1-cyclopropylpiperidin-2-yl]methyl]-6-methoxypyrimidine-4-carboxamide
CID 164635280
6-methoxy-N,N-dimethyl-2-piperazin-1-ylpyrimidine-4-carboxamide
CID 177659737
N-methoxy-N-methyl-6-(2,2,2-trifluoroethoxy)pyrimidine-4-carboxamide
CID 172563277
(6-Methoxypyrimidin-4-yl)-[2-(trifluoromethyl)piperidin-1-yl]methanone
CID 167989329
2,6-dimethoxy-N-(2-morpholin-4-ylethyl)pyrimidine-4-carboxamide
CID 4345596
2,6-dimethoxy-N-(3-piperidin-1-ylpropyl)pyrimidine-4-carboxamide
CID 58945389
2-Morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyrimidine-4-carbonyl azide
CID 59258611
2-Morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyrimidine-4-carboxamide
CID 59528053

Frequently Asked Questions

What is the IUPAC name of (6-ethoxypyrimidin-4-yl)-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of (6-ethoxypyrimidin-4-yl)-(4-methylsulfonylpiperazin-1-yl)methanone (CID 91816284) is (6-ethoxypyrimidin-4-yl)-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for (6-ethoxypyrimidin-4-yl)-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for (6-ethoxypyrimidin-4-yl)-(4-methylsulfonylpiperazin-1-yl)methanone is CCOc1cc(C(=O)N2CCN(S(C)(=O)=O)CC2)ncn1.
What is the InChIKey of (6-ethoxypyrimidin-4-yl)-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is FQGRCNXUXOWPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4S/c1-3-20-11-8-10(13-9-14-11)12(17)15-4-6-16(7-5-15)21(2,18)19/h8-9H,3-7H2,1-2H3.
What are the key properties of (6-ethoxypyrimidin-4-yl)-(4-methylsulfonylpiperazin-1-yl)methanone?
(6-ethoxypyrimidin-4-yl)-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 314.37 g/mol, XLogP of -0.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethoxypyrimidin-4-yl)-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 91816284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).