2-[1,4-dimethyl-5-[(2-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide

C20H27N3O3S — CID 42739658

IUPAC2-[1,4-dimethyl-5-[(2-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CSc1nc(C)c(Cc2ccccc2C)c(=O)n1C
InChIInChI=1S/C20H27N3O3S/c1-14-8-5-6-9-16(14)12-17-15(2)22-20(23(3)19(17)25)27-13-18(24)21-10-7-11-26-4/h5-6,8-9H,7,10-13H2,1-4H3,(H,21,24)
InChIKeySIDVYIWJLQZBSU-UHFFFAOYSA-N
MW389.52 g/mol
LogP2.23
Rot. Bonds9

About 2-[1,4-dimethyl-5-[(2-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide

2-[1,4-dimethyl-5-[(2-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide (PubChem CID 42739658) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is 2-[1,4-dimethyl-5-[(2-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-[1,4-dimethyl-5-[(2-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
PubChem CID42739658
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name2-[1,4-dimethyl-5-[(2-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CSc1nc(C)c(Cc2ccccc2C)c(=O)n1C
InChIInChI=1S/C20H27N3O3S/c1-14-8-5-6-9-16(14)12-17-15(2)22-20(23(3)19(17)25)27-13-18(24)21-10-7-11-26-4/h5-6,8-9H,7,10-13H2,1-4H3,(H,21,24)
InChIKeySIDVYIWJLQZBSU-UHFFFAOYSA-N
XLogP2.23
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,6-dimethyl-5-[(2-methylphenyl)methyl]-2-phenacylsulfanylpyrimidin-4-one
CID 7207154
N-[2-(2,4-dichlorophenyl)ethyl]-2-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide
CID 42739275
N-butyl-2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide
CID 42738014
methyl 2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetate
CID 7413329
N-(4-fluorophenyl)-2-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide
CID 42739282
N-benzyl-2-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide
CID 4266584
N-[2-(2,4-dichlorophenyl)ethyl]-4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanamide
CID 42739291
4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanoic acid
CID 42737916
N-(3,4-dimethylphenyl)-4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanamide
CID 42739296
3,6-dimethyl-5-[(4-methylphenyl)methyl]-2-[(2-methylphenyl)methylsulfanyl]pyrimidin-4-one
CID 7231989
N-(3-methoxypropyl)-2-[2-(2-methylphenyl)ethylamino]acetamide
CID 112722389
N-[2-(2,4-dichlorophenyl)ethyl]-2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide
CID 4652456

Frequently Asked Questions

What is the IUPAC name of 2-[1,4-dimethyl-5-[(2-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-[1,4-dimethyl-5-[(2-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide (CID 42739658) is 2-[1,4-dimethyl-5-[(2-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-[1,4-dimethyl-5-[(2-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-[1,4-dimethyl-5-[(2-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide is COCCCNC(=O)CSc1nc(C)c(Cc2ccccc2C)c(=O)n1C.
What is the InChIKey of 2-[1,4-dimethyl-5-[(2-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide?
The InChIKey is SIDVYIWJLQZBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-14-8-5-6-9-16(14)12-17-15(2)22-20(23(3)19(17)25)27-13-18(24)21-10-7-11-26-4/h5-6,8-9H,7,10-13H2,1-4H3,(H,21,24).
What are the key properties of 2-[1,4-dimethyl-5-[(2-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide?
2-[1,4-dimethyl-5-[(2-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide has a molecular weight of 389.52 g/mol, XLogP of 2.23, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,4-dimethyl-5-[(2-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 42739658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).