2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-propylpentanamide

C21H29N3O2S — CID 42738677

IUPAC2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-propylpentanamide
SMILESCCCNC(=O)C(CCC)Sc1nc(C)c(Cc2ccccc2)c(=O)n1C
InChIInChI=1S/C21H29N3O2S/c1-5-10-18(19(25)22-13-6-2)27-21-23-15(3)17(20(26)24(21)4)14-16-11-8-7-9-12-16/h7-9,11-12,18H,5-6,10,13-14H2,1-4H3,(H,22,25)
InChIKeyQIDCCXBCIFSFEZ-UHFFFAOYSA-N
MW387.55 g/mol
LogP3.47
Rot. Bonds9

About 2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-propylpentanamide

2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-propylpentanamide (PubChem CID 42738677) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is 2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-propylpentanamide.

Molecular Properties

Compound Name2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-propylpentanamide
PubChem CID42738677
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC Name2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-propylpentanamide
SMILESCCCNC(=O)C(CCC)Sc1nc(C)c(Cc2ccccc2)c(=O)n1C
InChIInChI=1S/C21H29N3O2S/c1-5-10-18(19(25)22-13-6-2)27-21-23-15(3)17(20(26)24(21)4)14-16-11-8-7-9-12-16/h7-9,11-12,18H,5-6,10,13-14H2,1-4H3,(H,22,25)
InChIKeyQIDCCXBCIFSFEZ-UHFFFAOYSA-N
XLogP3.47
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanamide
CID 42738673
N-benzyl-2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpentanamide
CID 3465928
N-butyl-2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpentanamide
CID 42738043
N-butyl-2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpentanamide
CID 42740064
2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-pentylpentanamide
CID 42738060
2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-hexylpentanamide
CID 42738057
2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(4-fluorophenyl)hexanamide
CID 42739513
5-benzyl-2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxopentan-2-yl]sulfanyl-3,6-dimethylpyrimidin-4-one
CID 42738685
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanamide
CID 42738718
2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-propan-2-ylhexanamide
CID 42739762
2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(dimethylamino)ethyl]butanamide
CID 42740190
methyl 2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetate
CID 7413329

Frequently Asked Questions

What is the IUPAC name of 2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-propylpentanamide?
The IUPAC name of 2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-propylpentanamide (CID 42738677) is 2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-propylpentanamide.
What is the SMILES notation for 2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-propylpentanamide?
The canonical SMILES for 2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-propylpentanamide is CCCNC(=O)C(CCC)Sc1nc(C)c(Cc2ccccc2)c(=O)n1C.
What is the InChIKey of 2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-propylpentanamide?
The InChIKey is QIDCCXBCIFSFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S/c1-5-10-18(19(25)22-13-6-2)27-21-23-15(3)17(20(26)24(21)4)14-16-11-8-7-9-12-16/h7-9,11-12,18H,5-6,10,13-14H2,1-4H3,(H,22,25).
What are the key properties of 2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-propylpentanamide?
2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-propylpentanamide has a molecular weight of 387.55 g/mol, XLogP of 3.47, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-propylpentanamide is sourced from PubChem (CID 42738677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).