N-(1,1-dioxothiolan-3-yl)-6-(2-ethylanilino)-2-methylpyrimidine-4-carboxamide

C18H22N4O3S — CID 109372466

IUPACN-(1,1-dioxothiolan-3-yl)-6-(2-ethylanilino)-2-methylpyrimidine-4-carboxamide
SMILESCCc1ccccc1Nc1cc(C(=O)NC2CCS(=O)(=O)C2)nc(C)n1
InChIInChI=1S/C18H22N4O3S/c1-3-13-6-4-5-7-15(13)22-17-10-16(19-12(2)20-17)18(23)21-14-8-9-26(24,25)11-14/h4-7,10,14H,3,8-9,11H2,1-2H3,(H,21,23)(H,19,20,22)
InChIKeyXTRJFFMGMRWWPF-UHFFFAOYSA-N
MW374.47 g/mol
LogP2.01
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-6-(2-ethylanilino)-2-methylpyrimidine-4-carboxamide

N-(1,1-dioxothiolan-3-yl)-6-(2-ethylanilino)-2-methylpyrimidine-4-carboxamide (PubChem CID 109372466) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-6-(2-ethylanilino)-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-6-(2-ethylanilino)-2-methylpyrimidine-4-carboxamide
PubChem CID109372466
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC NameN-(1,1-dioxothiolan-3-yl)-6-(2-ethylanilino)-2-methylpyrimidine-4-carboxamide
SMILESCCc1ccccc1Nc1cc(C(=O)NC2CCS(=O)(=O)C2)nc(C)n1
InChIInChI=1S/C18H22N4O3S/c1-3-13-6-4-5-7-15(13)22-17-10-16(19-12(2)20-17)18(23)21-14-8-9-26(24,25)11-14/h4-7,10,14H,3,8-9,11H2,1-2H3,(H,21,23)(H,19,20,22)
InChIKeyXTRJFFMGMRWWPF-UHFFFAOYSA-N
XLogP2.01
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-(2,6-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4-carboxamide
CID 109372464
N-(1,1-dioxothiolan-3-yl)-2-(2-ethylanilino)pyridine-4-carboxamide
CID 109173265
N-(1,1-dioxothiolan-3-yl)-6-(3-methoxyanilino)-2-methylpyrimidine-4-carboxamide
CID 109372484
6-(1,3-benzodioxol-5-ylamino)-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4-carboxamide
CID 109372493
N-(1,1-dioxothiolan-3-yl)-2,6-dimethylpyrimidine-4-carboxamide
CID 110852773
4-N-(1,1-dioxothiolan-3-yl)-6-N-(2-ethylphenyl)-4-N,2-dimethylpyrimidine-4,6-diamine
CID 112874610
N-(1,1-dioxothiolan-3-yl)-5-(2-ethylanilino)pyridine-3-carboxamide
CID 109237184
6-[2-(dimethylamino)ethylamino]-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4-carboxamide
CID 109366020
6-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-fluorophenyl)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109371826
6-(2-chloroanilino)-N-cyclopropyl-2-methylpyrimidine-4-carboxamide
CID 109361076
6-(2,3-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
CID 109351835
6-(2-ethylanilino)-N-(2-fluorophenyl)-2-methylpyrimidine-4-carboxamide
CID 112849315

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-6-(2-ethylanilino)-2-methylpyrimidine-4-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-6-(2-ethylanilino)-2-methylpyrimidine-4-carboxamide (CID 109372466) is N-(1,1-dioxothiolan-3-yl)-6-(2-ethylanilino)-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-6-(2-ethylanilino)-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-6-(2-ethylanilino)-2-methylpyrimidine-4-carboxamide is CCc1ccccc1Nc1cc(C(=O)NC2CCS(=O)(=O)C2)nc(C)n1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-6-(2-ethylanilino)-2-methylpyrimidine-4-carboxamide?
The InChIKey is XTRJFFMGMRWWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-3-13-6-4-5-7-15(13)22-17-10-16(19-12(2)20-17)18(23)21-14-8-9-26(24,25)11-14/h4-7,10,14H,3,8-9,11H2,1-2H3,(H,21,23)(H,19,20,22).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-6-(2-ethylanilino)-2-methylpyrimidine-4-carboxamide?
N-(1,1-dioxothiolan-3-yl)-6-(2-ethylanilino)-2-methylpyrimidine-4-carboxamide has a molecular weight of 374.47 g/mol, XLogP of 2.01, 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-ethylanilino)-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109372466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).