N-(2-methylsulfonylethyl)-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide

C19H24N4O4S — CID 58702244

IUPACN-(2-methylsulfonylethyl)-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESCC(C)Nc1nccc(N(CCS(C)(=O)=O)C(=O)c2ccc3c(c2)CCO3)n1
InChIInChI=1S/C19H24N4O4S/c1-13(2)21-19-20-8-6-17(22-19)23(9-11-28(3,25)26)18(24)15-4-5-16-14(12-15)7-10-27-16/h4-6,8,12-13H,7,9-11H2,1-3H3,(H,20,21,22)
InChIKeyDSOPGDXDPIEWFO-UHFFFAOYSA-N
MW404.49 g/mol
LogP1.92
Rot. Bonds7

About N-(2-methylsulfonylethyl)-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide

N-(2-methylsulfonylethyl)-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide (PubChem CID 58702244) has the molecular formula C19H24N4O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is N-(2-methylsulfonylethyl)-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-(2-methylsulfonylethyl)-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
PubChem CID58702244
Molecular FormulaC19H24N4O4S
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC NameN-(2-methylsulfonylethyl)-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESCC(C)Nc1nccc(N(CCS(C)(=O)=O)C(=O)c2ccc3c(c2)CCO3)n1
InChIInChI=1S/C19H24N4O4S/c1-13(2)21-19-20-8-6-17(22-19)23(9-11-28(3,25)26)18(24)15-4-5-16-14(12-15)7-10-27-16/h4-6,8,12-13H,7,9-11H2,1-3H3,(H,20,21,22)
InChIKeyDSOPGDXDPIEWFO-UHFFFAOYSA-N
XLogP1.92
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2,3-dihydro-1-benzofuran-5-carbonyl-[2-(propan-2-ylamino)pyrimidin-4-yl]amino]butanoic acid
CID 58702701
N-(5-aminopentyl)-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 58702581
N-(4-phenylbutyl)-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 58702656
N-[(3S)-2,3-dihydroxypent-4-ynyl]-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 163520406
N-[2-(dimethylamino)ethyl]-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 58702530
tert-butyl N-[N'-[2-[2,3-dihydro-1-benzofuran-5-carbonyl-[2-(propan-2-ylamino)pyrimidin-4-yl]amino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 58702476
N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-[(1-sulfamoylpiperidin-4-yl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 46886166
methyl (2R)-2-[[4-[2,3-dihydro-1-benzofuran-5-carbonyl(piperidin-4-ylmethyl)amino]pyrimidin-2-yl]amino]propanoate
CID 58702496
N-(2-aminoethyl)-N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 58702610
tert-butyl N-[[(4S)-5-[[(2-chloropyrimidin-4-yl)-(2,3-dihydro-1-benzofuran-5-carbonyl)amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate;tert-butyl N-[[(4S)-5-[[2,3-dihydro-1-benzofuran-5-carbonyl-[2-(propan-2-ylamino)pyrimidin-4-yl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate;propan-2-amine
CID 159507950
N-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-N-ethyl-2,3-dihydro-1-benzofuran-5-carboxamide
CID 58702519
N-[(3S)-4-amino-2-hydroxy-3-propan-2-yloxybutyl]-N-[2-(methylamino)pyrimidin-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide
CID 143029225

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfonylethyl)-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The IUPAC name of N-(2-methylsulfonylethyl)-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide (CID 58702244) is N-(2-methylsulfonylethyl)-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide.
What is the SMILES notation for N-(2-methylsulfonylethyl)-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The canonical SMILES for N-(2-methylsulfonylethyl)-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide is CC(C)Nc1nccc(N(CCS(C)(=O)=O)C(=O)c2ccc3c(c2)CCO3)n1.
What is the InChIKey of N-(2-methylsulfonylethyl)-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The InChIKey is DSOPGDXDPIEWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4S/c1-13(2)21-19-20-8-6-17(22-19)23(9-11-28(3,25)26)18(24)15-4-5-16-14(12-15)7-10-27-16/h4-6,8,12-13H,7,9-11H2,1-3H3,(H,20,21,22).
What are the key properties of N-(2-methylsulfonylethyl)-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
N-(2-methylsulfonylethyl)-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide has a molecular weight of 404.49 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfonylethyl)-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide is sourced from PubChem (CID 58702244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).