N-[(5-chloro-2-methoxyphenyl)methyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide

C19H18ClN3O3S — CID 78887529

IUPACN-[(5-chloro-2-methoxyphenyl)methyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide
SMILESCOc1ccc(Cl)cc1CNC(=O)c1c(C)nc(-c2ccco2)nc1SC
InChIInChI=1S/C19H18ClN3O3S/c1-11-16(19(27-3)23-17(22-11)15-5-4-8-26-15)18(24)21-10-12-9-13(20)6-7-14(12)25-2/h4-9H,10H2,1-3H3,(H,21,24)
InChIKeyVRKUZRBTOKXTTR-UHFFFAOYSA-N
MW403.89 g/mol
LogP4.36
Rot. Bonds6

About N-[(5-chloro-2-methoxyphenyl)methyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide

N-[(5-chloro-2-methoxyphenyl)methyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide (PubChem CID 78887529) has the molecular formula C19H18ClN3O3S and a molecular weight of 403.89 g/mol. Its IUPAC name is N-[(5-chloro-2-methoxyphenyl)methyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(5-chloro-2-methoxyphenyl)methyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide
PubChem CID78887529
Molecular FormulaC19H18ClN3O3S
Molecular Weight403.89 g/mol
Exact Mass403.08
IUPAC NameN-[(5-chloro-2-methoxyphenyl)methyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide
SMILESCOc1ccc(Cl)cc1CNC(=O)c1c(C)nc(-c2ccco2)nc1SC
InChIInChI=1S/C19H18ClN3O3S/c1-11-16(19(27-3)23-17(22-11)15-5-4-8-26-15)18(24)21-10-12-9-13(20)6-7-14(12)25-2/h4-9H,10H2,1-3H3,(H,21,24)
InChIKeyVRKUZRBTOKXTTR-UHFFFAOYSA-N
XLogP4.36
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-methoxyphenyl)methyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide?
The IUPAC name of N-[(5-chloro-2-methoxyphenyl)methyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide (CID 78887529) is N-[(5-chloro-2-methoxyphenyl)methyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[(5-chloro-2-methoxyphenyl)methyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide?
The canonical SMILES for N-[(5-chloro-2-methoxyphenyl)methyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide is COc1ccc(Cl)cc1CNC(=O)c1c(C)nc(-c2ccco2)nc1SC.
What is the InChIKey of N-[(5-chloro-2-methoxyphenyl)methyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide?
The InChIKey is VRKUZRBTOKXTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3S/c1-11-16(19(27-3)23-17(22-11)15-5-4-8-26-15)18(24)21-10-12-9-13(20)6-7-14(12)25-2/h4-9H,10H2,1-3H3,(H,21,24).
What are the key properties of N-[(5-chloro-2-methoxyphenyl)methyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide?
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide has a molecular weight of 403.89 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-methoxyphenyl)methyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide is sourced from PubChem (CID 78887529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).