2-ethyl-N-[2-(2-methylpropylsulfonyl)ethyl]pyrimidine-5-carboxamide

C13H21N3O3S — CID 72879630

IUPAC2-ethyl-N-[2-(2-methylpropylsulfonyl)ethyl]pyrimidine-5-carboxamide
SMILESCCc1ncc(C(=O)NCCS(=O)(=O)CC(C)C)cn1
InChIInChI=1S/C13H21N3O3S/c1-4-12-15-7-11(8-16-12)13(17)14-5-6-20(18,19)9-10(2)3/h7-8,10H,4-6,9H2,1-3H3,(H,14,17)
InChIKeyJHJFXTAVUCFPNM-UHFFFAOYSA-N
MW299.40 g/mol
LogP0.84
Rot. Bonds7

About 2-ethyl-N-[2-(2-methylpropylsulfonyl)ethyl]pyrimidine-5-carboxamide

2-ethyl-N-[2-(2-methylpropylsulfonyl)ethyl]pyrimidine-5-carboxamide (PubChem CID 72879630) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-ethyl-N-[2-(2-methylpropylsulfonyl)ethyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-ethyl-N-[2-(2-methylpropylsulfonyl)ethyl]pyrimidine-5-carboxamide
PubChem CID72879630
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name2-ethyl-N-[2-(2-methylpropylsulfonyl)ethyl]pyrimidine-5-carboxamide
SMILESCCc1ncc(C(=O)NCCS(=O)(=O)CC(C)C)cn1
InChIInChI=1S/C13H21N3O3S/c1-4-12-15-7-11(8-16-12)13(17)14-5-6-20(18,19)9-10(2)3/h7-8,10H,4-6,9H2,1-3H3,(H,14,17)
InChIKeyJHJFXTAVUCFPNM-UHFFFAOYSA-N
XLogP0.84
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4aS*,7aR*)-1-[(2-methyl-5-pyrimidinyl)carbonyl]-4-propyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70755172
2-ethyl-N-{2-[methyl(methylsulfonyl)amino]ethyl}-5-pyrimidinecarboxamide
CID 72918635
2-(ethylamino)-N-(tetrahydro-3-thienyl)-5-pyrimidinecarboxamide
CID 72932963
N-ethyl-5-(4-thiomorpholinylcarbonyl)-2-pyrimidinamine
CID 72939360
2-isopropyl-N-{2-[methyl(methylsulfonyl)amino]ethyl}pyrimidine-5-carboxamide
CID 74232485
N-(1,1-dioxido-2,3-dihydro-3-thienyl)-2-isopropylpyrimidine-5-carboxamide
CID 74233606
4-[(2-Isopropylpyrimidin-5-yl)carbonyl]thiomorpholine 1,1-dioxide
CID 74246919
4-amino-2-methyl-N-[(2S,3S)-2-methyl-1,1-dioxothiolan-3-yl]pyrimidine-5-carboxamide
CID 138035664
N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-2-(1,1-difluoroethyl)pyrimidine-5-carboxamide
CID 176888863
2-ethyl-N-{2-[(trifluoromethyl)thio]ethyl}pyrimidine-5-carboxamide
CID 74241686
N-[2-(2,2,2-trifluoroethylsulfanyl)ethyl]pyrimidine-5-carboxamide
CID 145891992
N-{2-[(dimethylamino)sulfonyl]ethyl}-2-(methylthio)pyrimidine-5-carboxamide
CID 56880491

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[2-(2-methylpropylsulfonyl)ethyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-ethyl-N-[2-(2-methylpropylsulfonyl)ethyl]pyrimidine-5-carboxamide (CID 72879630) is 2-ethyl-N-[2-(2-methylpropylsulfonyl)ethyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-ethyl-N-[2-(2-methylpropylsulfonyl)ethyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-ethyl-N-[2-(2-methylpropylsulfonyl)ethyl]pyrimidine-5-carboxamide is CCc1ncc(C(=O)NCCS(=O)(=O)CC(C)C)cn1.
What is the InChIKey of 2-ethyl-N-[2-(2-methylpropylsulfonyl)ethyl]pyrimidine-5-carboxamide?
The InChIKey is JHJFXTAVUCFPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-4-12-15-7-11(8-16-12)13(17)14-5-6-20(18,19)9-10(2)3/h7-8,10H,4-6,9H2,1-3H3,(H,14,17).
What are the key properties of 2-ethyl-N-[2-(2-methylpropylsulfonyl)ethyl]pyrimidine-5-carboxamide?
2-ethyl-N-[2-(2-methylpropylsulfonyl)ethyl]pyrimidine-5-carboxamide has a molecular weight of 299.40 g/mol, XLogP of 0.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[2-(2-methylpropylsulfonyl)ethyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 72879630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).