6-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide

C18H22N4O4S — CID 109351226

IUPAC6-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide
SMILESCOc1ccccc1CCNC(=O)c1cc(NC2CCS(=O)(=O)C2)ncn1
InChIInChI=1S/C18H22N4O4S/c1-26-16-5-3-2-4-13(16)6-8-19-18(23)15-10-17(21-12-20-15)22-14-7-9-27(24,25)11-14/h2-5,10,12,14H,6-9,11H2,1H3,(H,19,23)(H,20,21,22)
InChIKeyQGNXIEIYKHIQFY-UHFFFAOYSA-N
MW390.47 g/mol
LogP1.06
Rot. Bonds7

About 6-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide

6-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide (PubChem CID 109351226) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is 6-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide
PubChem CID109351226
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Name6-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide
SMILESCOc1ccccc1CCNC(=O)c1cc(NC2CCS(=O)(=O)C2)ncn1
InChIInChI=1S/C18H22N4O4S/c1-26-16-5-3-2-4-13(16)6-8-19-18(23)15-10-17(21-12-20-15)22-14-7-9-27(24,25)11-14/h2-5,10,12,14H,6-9,11H2,1H3,(H,19,23)(H,20,21,22)
InChIKeyQGNXIEIYKHIQFY-UHFFFAOYSA-N
XLogP1.06
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-(1,1-dioxothiolan-3-yl)-6-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4,6-diamine
CID 112861482
6-[(1,1-dioxothiolan-3-yl)amino]-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109346920
5-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]pyridine-3-carboxamide
CID 109236584
6-(tert-butylamino)-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide
CID 109351230
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-(2-methoxyphenyl)ethyl]urea
CID 94017520
3-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]propanamide
CID 109025229
6-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-fluorophenyl)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109371826
6-[(1,1-dioxothiolan-3-yl)amino]-N-(2-ethyl-6-methylphenyl)pyrimidine-4-carboxamide
CID 109351751
6-(butylamino)-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide
CID 109339848
6-(cyclohexylamino)-N-[2-(2-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109363807
N-(1,1-dioxothiolan-3-yl)-2-[2-(2-methoxyphenyl)ethylamino]pyridine-4-carboxamide
CID 109172781
6-[(1,1-dioxothiolan-3-yl)amino]-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide
CID 109348391

Frequently Asked Questions

What is the IUPAC name of 6-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide (CID 109351226) is 6-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide is COc1ccccc1CCNC(=O)c1cc(NC2CCS(=O)(=O)C2)ncn1.
What is the InChIKey of 6-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide?
The InChIKey is QGNXIEIYKHIQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-26-16-5-3-2-4-13(16)6-8-19-18(23)15-10-17(21-12-20-15)22-14-7-9-27(24,25)11-14/h2-5,10,12,14H,6-9,11H2,1H3,(H,19,23)(H,20,21,22).
What are the key properties of 6-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide?
6-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide has a molecular weight of 390.47 g/mol, XLogP of 1.06, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 109351226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).