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N-(5-chloro-2-methoxyphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide

C16H17ClN4O4S — CID 109260898

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-(5-chloro-2-methoxyphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)c1cnc(NC2CCS(=O)(=O)C2)nc1
InChIInChI=1S/C16H17ClN4O4S/c1-25-14-3-2-11(17)6-13(14)21-15(22)10-7-18-16(19-8-10)20-12-4-5-26(23,24)9-12/h2-3,6-8,12H,4-5,9H2,1H3,(H,21,22)(H,18,19,20)
InChIKeySRMOVMKJJBKWNW-UHFFFAOYSA-N
MW396.86 g/mol
LogP1.99
Rot. Bonds5

About N-(5-chloro-2-methoxyphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide

N-(5-chloro-2-methoxyphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide (PubChem CID 109260898) has the molecular formula C16H17ClN4O4S and a molecular weight of 396.86 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide
PubChem CID109260898
Molecular FormulaC16H17ClN4O4S
Molecular Weight396.86 g/mol
Exact Mass396.07
IUPAC NameN-(5-chloro-2-methoxyphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)c1cnc(NC2CCS(=O)(=O)C2)nc1
InChIInChI=1S/C16H17ClN4O4S/c1-25-14-3-2-11(17)6-13(14)21-15(22)10-7-18-16(19-8-10)20-12-4-5-26(23,24)9-12/h2-3,6-8,12H,4-5,9H2,1H3,(H,21,22)(H,18,19,20)
InChIKeySRMOVMKJJBKWNW-UHFFFAOYSA-N
XLogP1.99
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.86
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide (CID 109260898) is N-(5-chloro-2-methoxyphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide is COc1ccc(Cl)cc1NC(=O)c1cnc(NC2CCS(=O)(=O)C2)nc1.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is SRMOVMKJJBKWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O4S/c1-25-14-3-2-11(17)6-13(14)21-15(22)10-7-18-16(19-8-10)20-12-4-5-26(23,24)9-12/h2-3,6-8,12H,4-5,9H2,1H3,(H,21,22)(H,18,19,20).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide?
N-(5-chloro-2-methoxyphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 396.86 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 109260898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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