N-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide

C22H21N5O2S — CID 55661802

IUPACN-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide
SMILESCSc1nc(-c2ccco2)nc(C)c1C(=O)Nc1cccc(-n2nc(C)cc2C)c1
InChIInChI=1S/C22H21N5O2S/c1-13-11-14(2)27(26-13)17-8-5-7-16(12-17)24-21(28)19-15(3)23-20(25-22(19)30-4)18-9-6-10-29-18/h5-12H,1-4H3,(H,24,28)
InChIKeyBBWLOOAROKWUKQ-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.82
Rot. Bonds5

About N-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide

N-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide (PubChem CID 55661802) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is N-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide
PubChem CID55661802
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC NameN-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide
SMILESCSc1nc(-c2ccco2)nc(C)c1C(=O)Nc1cccc(-n2nc(C)cc2C)c1
InChIInChI=1S/C22H21N5O2S/c1-13-11-14(2)27(26-13)17-8-5-7-16(12-17)24-21(28)19-15(3)23-20(25-22(19)30-4)18-9-6-10-29-18/h5-12H,1-4H3,(H,24,28)
InChIKeyBBWLOOAROKWUKQ-UHFFFAOYSA-N
XLogP4.82
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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N-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
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N-[4-(dimethylamino)-2-methylphenyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide
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2-(furan-2-yl)-4-methyl-6-methylsulfanyl-N-(5-phenyl-2-pyridinyl)pyrimidine-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide?
The IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide (CID 55661802) is N-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide?
The canonical SMILES for N-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide is CSc1nc(-c2ccco2)nc(C)c1C(=O)Nc1cccc(-n2nc(C)cc2C)c1.
What is the InChIKey of N-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide?
The InChIKey is BBWLOOAROKWUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-13-11-14(2)27(26-13)17-8-5-7-16(12-17)24-21(28)19-15(3)23-20(25-22(19)30-4)18-9-6-10-29-18/h5-12H,1-4H3,(H,24,28).
What are the key properties of N-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide?
N-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide has a molecular weight of 419.51 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide is sourced from PubChem (CID 55661802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).