5-chloro-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-methylsulfanylpyrimidine-4-carboxamide

C20H25ClN4OS — CID 46473976

IUPAC5-chloro-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)NCc2ccc(CN3CCCC(C)C3)cc2)n1
InChIInChI=1S/C20H25ClN4OS/c1-14-4-3-9-25(12-14)13-16-7-5-15(6-8-16)10-22-19(26)18-17(21)11-23-20(24-18)27-2/h5-8,11,14H,3-4,9-10,12-13H2,1-2H3,(H,22,26)
InChIKeyYHRWPLLELHXIIQ-UHFFFAOYSA-N
MW404.97 g/mol
LogP4.01
Rot. Bonds6

About 5-chloro-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-methylsulfanylpyrimidine-4-carboxamide

5-chloro-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-methylsulfanylpyrimidine-4-carboxamide (PubChem CID 46473976) has the molecular formula C20H25ClN4OS and a molecular weight of 404.97 g/mol. Its IUPAC name is 5-chloro-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-methylsulfanylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-methylsulfanylpyrimidine-4-carboxamide
PubChem CID46473976
Molecular FormulaC20H25ClN4OS
Molecular Weight404.97 g/mol
Exact Mass404.14
IUPAC Name5-chloro-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)NCc2ccc(CN3CCCC(C)C3)cc2)n1
InChIInChI=1S/C20H25ClN4OS/c1-14-4-3-9-25(12-14)13-16-7-5-15(6-8-16)10-22-19(26)18-17(21)11-23-20(24-18)27-2/h5-8,11,14H,3-4,9-10,12-13H2,1-2H3,(H,22,26)
InChIKeyYHRWPLLELHXIIQ-UHFFFAOYSA-N
XLogP4.01
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.97
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide
CID 2980599
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2-ethyl-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]butanamide
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methyl 4-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]benzoate
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CID 119845495
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4-[(3-methylpiperidin-1-yl)methyl]-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 46775851
4-[[(3S)-3-methylpiperidin-1-yl]methyl]-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 94023972
N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-methylsulfanylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-methylsulfanylpyrimidine-4-carboxamide (CID 46473976) is 5-chloro-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-methylsulfanylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-methylsulfanylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-methylsulfanylpyrimidine-4-carboxamide is CSc1ncc(Cl)c(C(=O)NCc2ccc(CN3CCCC(C)C3)cc2)n1.
What is the InChIKey of 5-chloro-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-methylsulfanylpyrimidine-4-carboxamide?
The InChIKey is YHRWPLLELHXIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4OS/c1-14-4-3-9-25(12-14)13-16-7-5-15(6-8-16)10-22-19(26)18-17(21)11-23-20(24-18)27-2/h5-8,11,14H,3-4,9-10,12-13H2,1-2H3,(H,22,26).
What are the key properties of 5-chloro-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-methylsulfanylpyrimidine-4-carboxamide?
5-chloro-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-methylsulfanylpyrimidine-4-carboxamide has a molecular weight of 404.97 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-methylsulfanylpyrimidine-4-carboxamide is sourced from PubChem (CID 46473976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).