N-(1,1-dioxothiolan-3-yl)-6-(2-methyl-6-propan-2-ylanilino)pyrimidine-4-carboxamide

C19H24N4O3S — CID 109351844

IUPACN-(1,1-dioxothiolan-3-yl)-6-(2-methyl-6-propan-2-ylanilino)pyrimidine-4-carboxamide
SMILESCc1cccc(C(C)C)c1Nc1cc(C(=O)NC2CCS(=O)(=O)C2)ncn1
InChIInChI=1S/C19H24N4O3S/c1-12(2)15-6-4-5-13(3)18(15)23-17-9-16(20-11-21-17)19(24)22-14-7-8-27(25,26)10-14/h4-6,9,11-12,14H,7-8,10H2,1-3H3,(H,22,24)(H,20,21,23)
InChIKeyVSVGVYUKEHOZEJ-UHFFFAOYSA-N
MW388.49 g/mol
LogP2.57
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-6-(2-methyl-6-propan-2-ylanilino)pyrimidine-4-carboxamide

N-(1,1-dioxothiolan-3-yl)-6-(2-methyl-6-propan-2-ylanilino)pyrimidine-4-carboxamide (PubChem CID 109351844) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-6-(2-methyl-6-propan-2-ylanilino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-6-(2-methyl-6-propan-2-ylanilino)pyrimidine-4-carboxamide
PubChem CID109351844
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC NameN-(1,1-dioxothiolan-3-yl)-6-(2-methyl-6-propan-2-ylanilino)pyrimidine-4-carboxamide
SMILESCc1cccc(C(C)C)c1Nc1cc(C(=O)NC2CCS(=O)(=O)C2)ncn1
InChIInChI=1S/C19H24N4O3S/c1-12(2)15-6-4-5-13(3)18(15)23-17-9-16(20-11-21-17)19(24)22-14-7-8-27(25,26)10-14/h4-6,9,11-12,14H,7-8,10H2,1-3H3,(H,22,24)(H,20,21,23)
InChIKeyVSVGVYUKEHOZEJ-UHFFFAOYSA-N
XLogP2.57
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-(2,3-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
CID 109351835
N-cyclopropyl-6-[2,6-di(propan-2-yl)anilino]pyrimidine-4-carboxamide
CID 109339385
N-cyclopropyl-6-(2,6-dimethylanilino)pyrimidine-4-carboxamide
CID 109339316
N-(1,1-dioxothiolan-3-yl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide
CID 109338681
6-(2,6-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4-carboxamide
CID 109372464
6-(2-methyl-6-propan-2-ylanilino)-N-propylpyrimidine-4-carboxamide
CID 109338546
6-(2-methyl-6-propan-2-ylanilino)-N-(2-methylpropyl)pyrimidine-4-carboxamide
CID 109340486
N-butan-2-yl-6-(2-methyl-6-propan-2-ylanilino)pyrimidine-4-carboxamide
CID 109340865
6-(tert-butylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
CID 109351812
N-cyclopropyl-6-(2-ethyl-6-methylanilino)pyrimidine-4-carboxamide
CID 109339321
6-[(1,1-dioxothiolan-3-yl)amino]-N-(2-ethyl-6-methylphenyl)pyrimidine-4-carboxamide
CID 109351751
N-(1,1-dioxothiolan-3-yl)-6-(propylamino)pyrimidine-4-carboxamide
CID 109338288

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-6-(2-methyl-6-propan-2-ylanilino)pyrimidine-4-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-6-(2-methyl-6-propan-2-ylanilino)pyrimidine-4-carboxamide (CID 109351844) is N-(1,1-dioxothiolan-3-yl)-6-(2-methyl-6-propan-2-ylanilino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-6-(2-methyl-6-propan-2-ylanilino)pyrimidine-4-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-6-(2-methyl-6-propan-2-ylanilino)pyrimidine-4-carboxamide is Cc1cccc(C(C)C)c1Nc1cc(C(=O)NC2CCS(=O)(=O)C2)ncn1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-6-(2-methyl-6-propan-2-ylanilino)pyrimidine-4-carboxamide?
The InChIKey is VSVGVYUKEHOZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-12(2)15-6-4-5-13(3)18(15)23-17-9-16(20-11-21-17)19(24)22-14-7-8-27(25,26)10-14/h4-6,9,11-12,14H,7-8,10H2,1-3H3,(H,22,24)(H,20,21,23).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-6-(2-methyl-6-propan-2-ylanilino)pyrimidine-4-carboxamide?
N-(1,1-dioxothiolan-3-yl)-6-(2-methyl-6-propan-2-ylanilino)pyrimidine-4-carboxamide has a molecular weight of 388.49 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-6-(2-methyl-6-propan-2-ylanilino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109351844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).