N-(1,1-dioxothiolan-3-yl)-2-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-6-carboxamide

C18H21N3O4S — CID 110332453

IUPACN-(1,1-dioxothiolan-3-yl)-2-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-6-carboxamide
SMILESCC(C)c1ccc(-c2cc(C(=O)NC3CCS(=O)(=O)C3)[nH]c(=O)n2)cc1
InChIInChI=1S/C18H21N3O4S/c1-11(2)12-3-5-13(6-4-12)15-9-16(21-18(23)20-15)17(22)19-14-7-8-26(24,25)10-14/h3-6,9,11,14H,7-8,10H2,1-2H3,(H,19,22)(H,20,21,23)
InChIKeyRJORTAQDIFVROG-UHFFFAOYSA-N
MW375.45 g/mol
LogP1.48
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-2-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-6-carboxamide

N-(1,1-dioxothiolan-3-yl)-2-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-6-carboxamide (PubChem CID 110332453) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-6-carboxamide
PubChem CID110332453
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-6-carboxamide
SMILESCC(C)c1ccc(-c2cc(C(=O)NC3CCS(=O)(=O)C3)[nH]c(=O)n2)cc1
InChIInChI=1S/C18H21N3O4S/c1-11(2)12-3-5-13(6-4-12)15-9-16(21-18(23)20-15)17(22)19-14-7-8-26(24,25)10-14/h3-6,9,11,14H,7-8,10H2,1-2H3,(H,19,22)(H,20,21,23)
InChIKeyRJORTAQDIFVROG-UHFFFAOYSA-N
XLogP1.48
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide
CID 110332099
3-(4-chlorophenyl)-N-(1,1-dioxothian-3-yl)-1H-pyrazole-5-carboxamide
CID 127319581
N-[(3R)-1,1-dioxothiolan-3-yl]-2-hydroxy-5-propan-2-ylbenzamide
CID 94801529
N-(1,1-dioxothiolan-3-yl)-2-methoxy-5-propan-2-ylbenzamide
CID 110761451
N-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-hydroxy-3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 135855466
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 7259878
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 7259881
N-(1,1-dioxothiolan-3-yl)-6-fluoro-1H-indole-2-carboxamide
CID 110852734
N-(1,1-dioxothiolan-3-yl)-6-(4-propan-2-ylanilino)pyridine-3-carboxamide
CID 109159362
N-(1,1-dioxothiolan-3-yl)-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide
CID 110692318
N-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-1H-pyridazine-3-carboxamide
CID 30789067
N-(1,1-dioxothiolan-3-yl)-2-ethyl-6-oxo-1H-pyridine-3-carboxamide
CID 156586122

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-6-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-6-carboxamide (CID 110332453) is N-(1,1-dioxothiolan-3-yl)-2-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-6-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-6-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-6-carboxamide is CC(C)c1ccc(-c2cc(C(=O)NC3CCS(=O)(=O)C3)[nH]c(=O)n2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-6-carboxamide?
The InChIKey is RJORTAQDIFVROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-11(2)12-3-5-13(6-4-12)15-9-16(21-18(23)20-15)17(22)19-14-7-8-26(24,25)10-14/h3-6,9,11,14H,7-8,10H2,1-2H3,(H,19,22)(H,20,21,23).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-6-carboxamide?
N-(1,1-dioxothiolan-3-yl)-2-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-6-carboxamide has a molecular weight of 375.45 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-6-carboxamide is sourced from PubChem (CID 110332453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).