5-chloro-N-(furan-2-ylmethyl)-N-methyl-2-methylsulfanylpyrimidine-4-carboxamide

C12H12ClN3O2S — CID 36703097

IUPAC5-chloro-N-(furan-2-ylmethyl)-N-methyl-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)N(C)Cc2ccco2)n1
InChIInChI=1S/C12H12ClN3O2S/c1-16(7-8-4-3-5-18-8)11(17)10-9(13)6-14-12(15-10)19-2/h3-6H,7H2,1-2H3
InChIKeyVAOXJXMDZFFPEC-UHFFFAOYSA-N
MW297.77 g/mol
LogP2.72
Rot. Bonds4

About 5-chloro-N-(furan-2-ylmethyl)-N-methyl-2-methylsulfanylpyrimidine-4-carboxamide

5-chloro-N-(furan-2-ylmethyl)-N-methyl-2-methylsulfanylpyrimidine-4-carboxamide (PubChem CID 36703097) has the molecular formula C12H12ClN3O2S and a molecular weight of 297.77 g/mol. Its IUPAC name is 5-chloro-N-(furan-2-ylmethyl)-N-methyl-2-methylsulfanylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(furan-2-ylmethyl)-N-methyl-2-methylsulfanylpyrimidine-4-carboxamide
PubChem CID36703097
Molecular FormulaC12H12ClN3O2S
Molecular Weight297.77 g/mol
Exact Mass297.03
IUPAC Name5-chloro-N-(furan-2-ylmethyl)-N-methyl-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)N(C)Cc2ccco2)n1
InChIInChI=1S/C12H12ClN3O2S/c1-16(7-8-4-3-5-18-8)11(17)10-9(13)6-14-12(15-10)19-2/h3-6H,7H2,1-2H3
InChIKeyVAOXJXMDZFFPEC-UHFFFAOYSA-N
XLogP2.72
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.77
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-(furan-2-ylmethyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 6463310
2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)-methylamino]acetic acid
CID 43356366
5-chloro-N-methyl-2-methylsulfanyl-N-[(1-phenylpyrazol-4-yl)methyl]pyrimidine-4-carboxamide
CID 43047378
2-amino-6-chloro-N-(furan-2-ylmethyl)-N-methylbenzamide
CID 55246430
5-amino-2-chloro-N-(furan-2-ylmethyl)-N-methylpyridine-3-carboxamide
CID 114045921
5-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-methylsulfanylpyrimidine-4-carboxamide
CID 24676476
5-chloro-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 35576839
3-chloro-N-(furan-2-ylmethyl)-4,5-dimethoxy-N-methylbenzamide
CID 27719528
5-chloro-N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-propan-2-ylpyrimidine-4-carboxamide
CID 62014792
4-amino-2-chloro-N-(furan-2-ylmethyl)-N-methylbenzamide
CID 43526535
5-chloro-N-ethyl-N-(3-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 6462190
5-chloro-N-cyclopropyl-N-[(4-methylphenyl)methyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 32590292

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(furan-2-ylmethyl)-N-methyl-2-methylsulfanylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-(furan-2-ylmethyl)-N-methyl-2-methylsulfanylpyrimidine-4-carboxamide (CID 36703097) is 5-chloro-N-(furan-2-ylmethyl)-N-methyl-2-methylsulfanylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-(furan-2-ylmethyl)-N-methyl-2-methylsulfanylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-(furan-2-ylmethyl)-N-methyl-2-methylsulfanylpyrimidine-4-carboxamide is CSc1ncc(Cl)c(C(=O)N(C)Cc2ccco2)n1.
What is the InChIKey of 5-chloro-N-(furan-2-ylmethyl)-N-methyl-2-methylsulfanylpyrimidine-4-carboxamide?
The InChIKey is VAOXJXMDZFFPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2S/c1-16(7-8-4-3-5-18-8)11(17)10-9(13)6-14-12(15-10)19-2/h3-6H,7H2,1-2H3.
What are the key properties of 5-chloro-N-(furan-2-ylmethyl)-N-methyl-2-methylsulfanylpyrimidine-4-carboxamide?
5-chloro-N-(furan-2-ylmethyl)-N-methyl-2-methylsulfanylpyrimidine-4-carboxamide has a molecular weight of 297.77 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(furan-2-ylmethyl)-N-methyl-2-methylsulfanylpyrimidine-4-carboxamide is sourced from PubChem (CID 36703097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).