N-benzyl-2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpentanamide

C29H37N3O2S — CID 3465928

IUPACN-benzyl-2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpentanamide
SMILESCCCC(Sc1nc(C)c(Cc2ccc(C(C)(C)C)cc2)c(=O)n1C)C(=O)NCc1ccccc1
InChIInChI=1S/C29H37N3O2S/c1-7-11-25(26(33)30-19-22-12-9-8-10-13-22)35-28-31-20(2)24(27(34)32(28)6)18-21-14-16-23(17-15-21)29(3,4)5/h8-10,12-17,25H,7,11,18-19H2,1-6H3,(H,30,33)
InChIKeyCBLXXIBTOIRGJT-UHFFFAOYSA-N
MW491.70 g/mol
LogP5.55
Rot. Bonds9

About N-benzyl-2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpentanamide

N-benzyl-2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpentanamide (PubChem CID 3465928) has the molecular formula C29H37N3O2S and a molecular weight of 491.70 g/mol. Its IUPAC name is N-benzyl-2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpentanamide.

Molecular Properties

Compound NameN-benzyl-2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpentanamide
PubChem CID3465928
Molecular FormulaC29H37N3O2S
Molecular Weight491.70 g/mol
Exact Mass491.26
IUPAC NameN-benzyl-2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpentanamide
SMILESCCCC(Sc1nc(C)c(Cc2ccc(C(C)(C)C)cc2)c(=O)n1C)C(=O)NCc1ccccc1
InChIInChI=1S/C29H37N3O2S/c1-7-11-25(26(33)30-19-22-12-9-8-10-13-22)35-28-31-20(2)24(27(34)32(28)6)18-21-14-16-23(17-15-21)29(3,4)5/h8-10,12-17,25H,7,11,18-19H2,1-6H3,(H,30,33)
InChIKeyCBLXXIBTOIRGJT-UHFFFAOYSA-N
XLogP5.55
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.70
LogP ≤ 55.55
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-butyl-2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpentanamide
CID 42740064
2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-propylpentanamide
CID 42738677
2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(dimethylamino)ethyl]butanamide
CID 42740190
N-butyl-2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpentanamide
CID 42738043
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
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanamide
CID 42738718
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
2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(4-fluorophenyl)hexanamide
CID 42739513
N-benzyl-2-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide
CID 4266584
2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-propan-2-ylhexanamide
CID 42739762

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpentanamide?
The IUPAC name of N-benzyl-2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpentanamide (CID 3465928) is N-benzyl-2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpentanamide.
What is the SMILES notation for N-benzyl-2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpentanamide?
The canonical SMILES for N-benzyl-2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpentanamide is CCCC(Sc1nc(C)c(Cc2ccc(C(C)(C)C)cc2)c(=O)n1C)C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpentanamide?
The InChIKey is CBLXXIBTOIRGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O2S/c1-7-11-25(26(33)30-19-22-12-9-8-10-13-22)35-28-31-20(2)24(27(34)32(28)6)18-21-14-16-23(17-15-21)29(3,4)5/h8-10,12-17,25H,7,11,18-19H2,1-6H3,(H,30,33).
What are the key properties of N-benzyl-2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpentanamide?
N-benzyl-2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpentanamide has a molecular weight of 491.70 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpentanamide is sourced from PubChem (CID 3465928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).