N-[4-(dimethylamino)-2-methylphenyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide

C20H22N4O2S — CID 55779899

IUPACN-[4-(dimethylamino)-2-methylphenyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide
SMILESCSc1nc(-c2ccco2)nc(C)c1C(=O)Nc1ccc(N(C)C)cc1C
InChIInChI=1S/C20H22N4O2S/c1-12-11-14(24(3)4)8-9-15(12)22-19(25)17-13(2)21-18(23-20(17)27-5)16-7-6-10-26-16/h6-11H,1-5H3,(H,22,25)
InChIKeyMPRZYMAZYREMPZ-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.39
Rot. Bonds5

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

N-[4-(dimethylamino)-2-methylphenyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide (PubChem CID 55779899) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is N-[4-(dimethylamino)-2-methylphenyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)-2-methylphenyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide
PubChem CID55779899
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC NameN-[4-(dimethylamino)-2-methylphenyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide
SMILESCSc1nc(-c2ccco2)nc(C)c1C(=O)Nc1ccc(N(C)C)cc1C
InChIInChI=1S/C20H22N4O2S/c1-12-11-14(24(3)4)8-9-15(12)22-19(25)17-13(2)21-18(23-20(17)27-5)16-7-6-10-26-16/h6-11H,1-5H3,(H,22,25)
InChIKeyMPRZYMAZYREMPZ-UHFFFAOYSA-N
XLogP4.39
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)-2-methylphenyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide?
The IUPAC name of N-[4-(dimethylamino)-2-methylphenyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide (CID 55779899) is N-[4-(dimethylamino)-2-methylphenyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[4-(dimethylamino)-2-methylphenyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide?
The canonical SMILES for N-[4-(dimethylamino)-2-methylphenyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide is CSc1nc(-c2ccco2)nc(C)c1C(=O)Nc1ccc(N(C)C)cc1C.
What is the InChIKey of N-[4-(dimethylamino)-2-methylphenyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide?
The InChIKey is MPRZYMAZYREMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-12-11-14(24(3)4)8-9-15(12)22-19(25)17-13(2)21-18(23-20(17)27-5)16-7-6-10-26-16/h6-11H,1-5H3,(H,22,25).
What are the key properties of N-[4-(dimethylamino)-2-methylphenyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide?
N-[4-(dimethylamino)-2-methylphenyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide has a molecular weight of 382.49 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)-2-methylphenyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide is sourced from PubChem (CID 55779899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).