2-anilino-N-(1,1-dioxothian-4-yl)-N-methylpyrimidine-5-carboxamide

C17H20N4O3S — CID 72881058

IUPAC2-anilino-N-(1,1-dioxothian-4-yl)-N-methylpyrimidine-5-carboxamide
SMILESCN(C(=O)c1cnc(Nc2ccccc2)nc1)C1CCS(=O)(=O)CC1
InChIInChI=1S/C17H20N4O3S/c1-21(15-7-9-25(23,24)10-8-15)16(22)13-11-18-17(19-12-13)20-14-5-3-2-4-6-14/h2-6,11-12,15H,7-10H2,1H3,(H,18,19,20)
InChIKeyJQHRHTTWFNIWEX-UHFFFAOYSA-N
MW360.44 g/mol
LogP1.87
Rot. Bonds4

About 2-anilino-N-(1,1-dioxothian-4-yl)-N-methylpyrimidine-5-carboxamide

2-anilino-N-(1,1-dioxothian-4-yl)-N-methylpyrimidine-5-carboxamide (PubChem CID 72881058) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is 2-anilino-N-(1,1-dioxothian-4-yl)-N-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-anilino-N-(1,1-dioxothian-4-yl)-N-methylpyrimidine-5-carboxamide
PubChem CID72881058
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name2-anilino-N-(1,1-dioxothian-4-yl)-N-methylpyrimidine-5-carboxamide
SMILESCN(C(=O)c1cnc(Nc2ccccc2)nc1)C1CCS(=O)(=O)CC1
InChIInChI=1S/C17H20N4O3S/c1-21(15-7-9-25(23,24)10-8-15)16(22)13-11-18-17(19-12-13)20-14-5-3-2-4-6-14/h2-6,11-12,15H,7-10H2,1H3,(H,18,19,20)
InChIKeyJQHRHTTWFNIWEX-UHFFFAOYSA-N
XLogP1.87
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(benzylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-5-carboxamide
CID 109255397
N-(1,1-dioxothiolan-3-yl)-2-(2-methoxy-5-methylanilino)-N-methylpyrimidine-5-carboxamide
CID 109260979
2-[3-(dimethylamino)propylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-5-carboxamide
CID 109253510
N-(1,1-dioxothiolan-3-yl)-6-(2-fluoroanilino)-N-methylpyridine-3-carboxamide
CID 109159499
2-(3,4-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-5-carboxamide
CID 109261733
N-(1,1-dioxothiolan-3-yl)-6-(2-methoxyanilino)-N-methylpyridine-3-carboxamide
CID 109159509
N-(1,1-dioxothiolan-3-yl)-6-(4-ethoxyanilino)-N-methylpyridine-3-carboxamide
CID 109159513
1-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-1,1-dioxothiolan-3-yl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 27279993
2-anilino-N-[(4S)-2,2-dimethyloxan-4-yl]-N-ethylpyrimidine-5-carboxamide
CID 97149283
N-(1,1-dioxothiolan-3-yl)-5-(4-fluoroanilino)-N-methylpyridine-3-carboxamide
CID 109237368
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-1-phenylpyrazole-4-carboxamide
CID 38832303
5-N-(1,1-dioxothiolan-3-yl)-5-N-methylpyridine-2,5-dicarboxamide
CID 47460685

Frequently Asked Questions

What is the IUPAC name of 2-anilino-N-(1,1-dioxothian-4-yl)-N-methylpyrimidine-5-carboxamide?
The IUPAC name of 2-anilino-N-(1,1-dioxothian-4-yl)-N-methylpyrimidine-5-carboxamide (CID 72881058) is 2-anilino-N-(1,1-dioxothian-4-yl)-N-methylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-anilino-N-(1,1-dioxothian-4-yl)-N-methylpyrimidine-5-carboxamide?
The canonical SMILES for 2-anilino-N-(1,1-dioxothian-4-yl)-N-methylpyrimidine-5-carboxamide is CN(C(=O)c1cnc(Nc2ccccc2)nc1)C1CCS(=O)(=O)CC1.
What is the InChIKey of 2-anilino-N-(1,1-dioxothian-4-yl)-N-methylpyrimidine-5-carboxamide?
The InChIKey is JQHRHTTWFNIWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-21(15-7-9-25(23,24)10-8-15)16(22)13-11-18-17(19-12-13)20-14-5-3-2-4-6-14/h2-6,11-12,15H,7-10H2,1H3,(H,18,19,20).
What are the key properties of 2-anilino-N-(1,1-dioxothian-4-yl)-N-methylpyrimidine-5-carboxamide?
2-anilino-N-(1,1-dioxothian-4-yl)-N-methylpyrimidine-5-carboxamide has a molecular weight of 360.44 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-N-(1,1-dioxothian-4-yl)-N-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 72881058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).