N-(4-methoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide

C13H13N3O2S — CID 6489028

IUPACN-(4-methoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide
SMILESCOc1ccc(NC(=O)c2cnc(SC)nc2)cc1
InChIInChI=1S/C13H13N3O2S/c1-18-11-5-3-10(4-6-11)16-12(17)9-7-14-13(19-2)15-8-9/h3-8H,1-2H3,(H,16,17)
InChIKeyMRSNDXDAWHMJJB-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.46
Rot. Bonds4

About N-(4-methoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide

N-(4-methoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide (PubChem CID 6489028) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide
PubChem CID6489028
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC NameN-(4-methoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide
SMILESCOc1ccc(NC(=O)c2cnc(SC)nc2)cc1
InChIInChI=1S/C13H13N3O2S/c1-18-11-5-3-10(4-6-11)16-12(17)9-7-14-13(19-2)15-8-9/h3-8H,1-2H3,(H,16,17)
InChIKeyMRSNDXDAWHMJJB-UHFFFAOYSA-N
XLogP2.46
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide?
The IUPAC name of N-(4-methoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide (CID 6489028) is N-(4-methoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide is COc1ccc(NC(=O)c2cnc(SC)nc2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide?
The InChIKey is MRSNDXDAWHMJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-18-11-5-3-10(4-6-11)16-12(17)9-7-14-13(19-2)15-8-9/h3-8H,1-2H3,(H,16,17).
What are the key properties of N-(4-methoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide?
N-(4-methoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide has a molecular weight of 275.33 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide is sourced from PubChem (CID 6489028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).