N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide

C19H24N4O3S — CID 109309381

IUPACN-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide
SMILESCC(C)c1ccc(Nc2nccc(C(=O)N(C)C3CCS(=O)(=O)C3)n2)cc1
InChIInChI=1S/C19H24N4O3S/c1-13(2)14-4-6-15(7-5-14)21-19-20-10-8-17(22-19)18(24)23(3)16-9-11-27(25,26)12-16/h4-8,10,13,16H,9,11-12H2,1-3H3,(H,20,21,22)
InChIKeyCFJZXRUFBZVPED-UHFFFAOYSA-N
MW388.49 g/mol
LogP2.60
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide

N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide (PubChem CID 109309381) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide
PubChem CID109309381
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide
SMILESCC(C)c1ccc(Nc2nccc(C(=O)N(C)C3CCS(=O)(=O)C3)n2)cc1
InChIInChI=1S/C19H24N4O3S/c1-13(2)14-4-6-15(7-5-14)21-19-20-10-8-17(22-19)18(24)23(3)16-9-11-27(25,26)12-16/h4-8,10,13,16H,9,11-12H2,1-3H3,(H,20,21,22)
InChIKeyCFJZXRUFBZVPED-UHFFFAOYSA-N
XLogP2.60
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.60
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
2-(3-chloro-2-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide
CID 109309388
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-methoxyanilino)pyrimidine-4-carboxamide
CID 109310142
2-(3,4-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-N,6-dimethylpyrimidine-4-carboxamide
CID 109331482
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109300733
N-cyclohexyl-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide
CID 109298869
6-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide
CID 113343275
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 109298262
2-(4-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide
CID 109173429
4-(3-chloro-4-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide
CID 109215038
2-N-(1,1-dioxothiolan-3-yl)-2-N-methyl-4-N-propan-2-ylpyridine-2,4-dicarboxamide
CID 109078058
4-(cyclopentylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide
CID 109204215

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide (CID 109309381) is N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide is CC(C)c1ccc(Nc2nccc(C(=O)N(C)C3CCS(=O)(=O)C3)n2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide?
The InChIKey is CFJZXRUFBZVPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-13(2)14-4-6-15(7-5-14)21-19-20-10-8-17(22-19)18(24)23(3)16-9-11-27(25,26)12-16/h4-8,10,13,16H,9,11-12H2,1-3H3,(H,20,21,22).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide?
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide has a molecular weight of 388.49 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-propan-2-ylanilino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109309381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).