N-[(5-chlorothiophen-2-yl)methyl]-N,4-dimethyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide

C16H20ClN3OS2 — CID 78847903

IUPACN-[(5-chlorothiophen-2-yl)methyl]-N,4-dimethyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
SMILESCSc1nc(C(C)C)nc(C)c1C(=O)N(C)Cc1ccc(Cl)s1
InChIInChI=1S/C16H20ClN3OS2/c1-9(2)14-18-10(3)13(15(19-14)22-5)16(21)20(4)8-11-6-7-12(17)23-11/h6-7,9H,8H2,1-5H3
InChIKeyGGGFOHTWKFHDAW-UHFFFAOYSA-N
MW369.94 g/mol
LogP4.62
Rot. Bonds5

About N-[(5-chlorothiophen-2-yl)methyl]-N,4-dimethyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide

N-[(5-chlorothiophen-2-yl)methyl]-N,4-dimethyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide (PubChem CID 78847903) has the molecular formula C16H20ClN3OS2 and a molecular weight of 369.94 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-N,4-dimethyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-N,4-dimethyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
PubChem CID78847903
Molecular FormulaC16H20ClN3OS2
Molecular Weight369.94 g/mol
Exact Mass369.07
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-N,4-dimethyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
SMILESCSc1nc(C(C)C)nc(C)c1C(=O)N(C)Cc1ccc(Cl)s1
InChIInChI=1S/C16H20ClN3OS2/c1-9(2)14-18-10(3)13(15(19-14)22-5)16(21)20(4)8-11-6-7-12(17)23-11/h6-7,9H,8H2,1-5H3
InChIKeyGGGFOHTWKFHDAW-UHFFFAOYSA-N
XLogP4.62
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.94
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-N,4-dimethyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-N,4-dimethyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide (CID 78847903) is N-[(5-chlorothiophen-2-yl)methyl]-N,4-dimethyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-N,4-dimethyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-N,4-dimethyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide is CSc1nc(C(C)C)nc(C)c1C(=O)N(C)Cc1ccc(Cl)s1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-N,4-dimethyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide?
The InChIKey is GGGFOHTWKFHDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3OS2/c1-9(2)14-18-10(3)13(15(19-14)22-5)16(21)20(4)8-11-6-7-12(17)23-11/h6-7,9H,8H2,1-5H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-N,4-dimethyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide?
N-[(5-chlorothiophen-2-yl)methyl]-N,4-dimethyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide has a molecular weight of 369.94 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-N,4-dimethyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 78847903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).