2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide

C25H36N4O3S — CID 42739903

IUPAC2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
SMILESCc1nc(SCC(=O)NCCN2CCOCC2)n(C)c(=O)c1Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H36N4O3S/c1-18-21(16-19-6-8-20(9-7-19)25(2,3)4)23(31)28(5)24(27-18)33-17-22(30)26-10-11-29-12-14-32-15-13-29/h6-9H,10-17H2,1-5H3,(H,26,30)
InChIKeyGJUCFCFRSQVEIP-UHFFFAOYSA-N
MW472.66 g/mol
LogP2.52
Rot. Bonds8

About 2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide

2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide (PubChem CID 42739903) has the molecular formula C25H36N4O3S and a molecular weight of 472.66 g/mol. Its IUPAC name is 2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide.

Molecular Properties

Compound Name2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
PubChem CID42739903
Molecular FormulaC25H36N4O3S
Molecular Weight472.66 g/mol
Exact Mass472.25
IUPAC Name2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
SMILESCc1nc(SCC(=O)NCCN2CCOCC2)n(C)c(=O)c1Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H36N4O3S/c1-18-21(16-19-6-8-20(9-7-19)25(2,3)4)23(31)28(5)24(27-18)33-17-22(30)26-10-11-29-12-14-32-15-13-29/h6-9H,10-17H2,1-5H3,(H,26,30)
InChIKeyGJUCFCFRSQVEIP-UHFFFAOYSA-N
XLogP2.52
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.66
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5-[(4-tert-butylphenyl)methyl]-3,6-dimethylpyrimidin-4-one
CID 42739917
3-[(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylmethyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 42739493
2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N,N-dipropylacetamide
CID 42739904
2-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
CID 42739010
N-benzyl-2-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide
CID 4266584
N-butyl-2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpentanamide
CID 42740064
2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(dimethylamino)ethyl]butanamide
CID 42740190
N-butyl-4-[1,4-dimethyl-5-[(4-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanylbutanamide
CID 42738911
6-[(4-fluorophenyl)methyl]-5-methyl-N-(2-morpholin-4-ylethyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 15996161
2-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]sulfanyl-5-[(4-tert-butylphenyl)methyl]-3,6-dimethylpyrimidin-4-one
CID 42658899
2-[[5,7-dimethyl-6-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 22422879
N-benzhydryl-2-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide
CID 42739676

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide?
The IUPAC name of 2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide (CID 42739903) is 2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide.
What is the SMILES notation for 2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide?
The canonical SMILES for 2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide is Cc1nc(SCC(=O)NCCN2CCOCC2)n(C)c(=O)c1Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide?
The InChIKey is GJUCFCFRSQVEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3S/c1-18-21(16-19-6-8-20(9-7-19)25(2,3)4)23(31)28(5)24(27-18)33-17-22(30)26-10-11-29-12-14-32-15-13-29/h6-9H,10-17H2,1-5H3,(H,26,30).
What are the key properties of 2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide?
2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide has a molecular weight of 472.66 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide is sourced from PubChem (CID 42739903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).