N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide

C19H24N4O3S — CID 109304471

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide
SMILESCCN(C(=O)c1ccnc(NCc2ccc(C)cc2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H24N4O3S/c1-3-23(16-9-11-27(25,26)13-16)18(24)17-8-10-20-19(22-17)21-12-15-6-4-14(2)5-7-15/h4-8,10,16H,3,9,11-13H2,1-2H3,(H,20,21,22)
InChIKeyZHZQDICKSKFNQT-UHFFFAOYSA-N
MW388.49 g/mol
LogP2.05
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide

N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide (PubChem CID 109304471) 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-ethyl-2-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide
PubChem CID109304471
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide
SMILESCCN(C(=O)c1ccnc(NCc2ccc(C)cc2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H24N4O3S/c1-3-23(16-9-11-27(25,26)13-16)18(24)17-8-10-20-19(22-17)21-12-15-6-4-14(2)5-7-15/h4-8,10,16H,3,9,11-13H2,1-2H3,(H,20,21,22)
InChIKeyZHZQDICKSKFNQT-UHFFFAOYSA-N
XLogP2.05
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112890433
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-methoxyanilino)pyrimidine-4-carboxamide
CID 109310142
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide
CID 109259257
N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-[(4-methylphenyl)methyl]propanediamide
CID 108945732
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109304598
N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-methylpyridine-2-carboxamide
CID 110697417
N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109350151
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-methylanilino)pyrimidine-4-carboxamide
CID 109309366
2-(3-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide
CID 109310146
6-(benzylamino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide
CID 109346498
N-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-6-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109368940
2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-4-carboxamide
CID 110853810

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide (CID 109304471) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide is CCN(C(=O)c1ccnc(NCc2ccc(C)cc2)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide?
The InChIKey is ZHZQDICKSKFNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-3-23(16-9-11-27(25,26)13-16)18(24)17-8-10-20-19(22-17)21-12-15-6-4-14(2)5-7-15/h4-8,10,16H,3,9,11-13H2,1-2H3,(H,20,21,22).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide has a molecular weight of 388.49 g/mol, XLogP of 2.05, 6 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-ethyl-2-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide is sourced from PubChem (CID 109304471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).