2-(3-chloro-2-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide

C17H19ClN4O3S — CID 109309388

IUPAC2-(3-chloro-2-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide
SMILESCc1c(Cl)cccc1Nc1nccc(C(=O)N(C)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C17H19ClN4O3S/c1-11-13(18)4-3-5-14(11)20-17-19-8-6-15(21-17)16(23)22(2)12-7-9-26(24,25)10-12/h3-6,8,12H,7,9-10H2,1-2H3,(H,19,20,21)
InChIKeyVRFHAJKYSKCGGO-UHFFFAOYSA-N
MW394.88 g/mol
LogP2.44
Rot. Bonds4

About 2-(3-chloro-2-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide

2-(3-chloro-2-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide (PubChem CID 109309388) has the molecular formula C17H19ClN4O3S and a molecular weight of 394.88 g/mol. Its IUPAC name is 2-(3-chloro-2-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(3-chloro-2-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide
PubChem CID109309388
Molecular FormulaC17H19ClN4O3S
Molecular Weight394.88 g/mol
Exact Mass394.09
IUPAC Name2-(3-chloro-2-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide
SMILESCc1c(Cl)cccc1Nc1nccc(C(=O)N(C)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C17H19ClN4O3S/c1-11-13(18)4-3-5-14(11)20-17-19-8-6-15(21-17)16(23)22(2)12-7-9-26(24,25)10-12/h3-6,8,12H,7,9-10H2,1-2H3,(H,19,20,21)
InChIKeyVRFHAJKYSKCGGO-UHFFFAOYSA-N
XLogP2.44
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-methylanilino)pyrimidine-4-carboxamide
CID 109309366
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide
CID 109309381
4-N-(3-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 112896204
N-(1,1-dioxothiolan-3-yl)-N,6-dimethyl-2-(2-methylanilino)pyrimidine-4-carboxamide
CID 109331475
3-(3-chloro-2-methylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylthiourea
CID 9053108
2-(2-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide
CID 109173427
1-N-(3-chloro-2-methylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methylcyclopropane-1,1-dicarboxamide
CID 108978073
6-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide
CID 113343275
6-amino-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide
CID 62240492
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109300733
N-(3-chloro-2-methylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-4-carboxamide
CID 109173489
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 109298262

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide?
The IUPAC name of 2-(3-chloro-2-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide (CID 109309388) is 2-(3-chloro-2-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-(3-chloro-2-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide?
The canonical SMILES for 2-(3-chloro-2-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide is Cc1c(Cl)cccc1Nc1nccc(C(=O)N(C)C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 2-(3-chloro-2-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide?
The InChIKey is VRFHAJKYSKCGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O3S/c1-11-13(18)4-3-5-14(11)20-17-19-8-6-15(21-17)16(23)22(2)12-7-9-26(24,25)10-12/h3-6,8,12H,7,9-10H2,1-2H3,(H,19,20,21).
What are the key properties of 2-(3-chloro-2-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide?
2-(3-chloro-2-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide has a molecular weight of 394.88 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109309388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).