N-butyl-4-[[1-[(2-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide

C26H33N3O3S — CID 16813300

IUPACN-butyl-4-[[1-[(2-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide
SMILESCCCCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(Cc3ccccc3C)c2=O)CC1
InChIInChI=1S/C26H33N3O3S/c1-3-4-14-27-24(30)20-11-9-19(10-12-20)16-29-25(31)23-22(13-15-33-23)28(26(29)32)17-21-8-6-5-7-18(21)2/h5-8,13,15,19-20H,3-4,9-12,14,16-17H2,1-2H3,(H,27,30)
InChIKeyMCVOQDYGSFSGOM-UHFFFAOYSA-N
MW467.64 g/mol
LogP4.30
Rot. Bonds8

About N-butyl-4-[[1-[(2-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide

N-butyl-4-[[1-[(2-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide (PubChem CID 16813300) has the molecular formula C26H33N3O3S and a molecular weight of 467.64 g/mol. Its IUPAC name is N-butyl-4-[[1-[(2-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-butyl-4-[[1-[(2-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide
PubChem CID16813300
Molecular FormulaC26H33N3O3S
Molecular Weight467.64 g/mol
Exact Mass467.22
IUPAC NameN-butyl-4-[[1-[(2-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide
SMILESCCCCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(Cc3ccccc3C)c2=O)CC1
InChIInChI=1S/C26H33N3O3S/c1-3-4-14-27-24(30)20-11-9-19(10-12-20)16-29-25(31)23-22(13-15-33-23)28(26(29)32)17-21-8-6-5-7-18(21)2/h5-8,13,15,19-20H,3-4,9-12,14,16-17H2,1-2H3,(H,27,30)
InChIKeyMCVOQDYGSFSGOM-UHFFFAOYSA-N
XLogP4.30
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.64
LogP ≤ 54.30
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

4-[[1-[(2,5-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-pentylcyclohexane-1-carboxamide
CID 16804753
N-butyl-4-[[1-[(3-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide
CID 18592204
4-[[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide
CID 16875747
4-[(2,4-dioxo-1-propylthieno[3,2-d]pyrimidin-3-yl)methyl]-N-propylcyclohexane-1-carboxamide
CID 46341744
4-[[1-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide
CID 20952422
4-[[1-[(2-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 12006068
N-methyl-4-[[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide
CID 8721678
4-[[1-[2-[(2,3-dimethoxyphenyl)methylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide
CID 15988498
1-[(2-fluorophenyl)methyl]-3-[[4-(pyrrolidine-1-carbonyl)cyclohexyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 20952432
4-[[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propan-2-ylcyclohexane-1-carboxamide
CID 18592243
4-N-[(2-methylphenyl)methyl]-1-N-pentylcyclohexane-1,4-dicarboxamide
CID 109148008
4-[[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-methylcyclohexane-1-carboxamide
CID 46341724

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[[1-[(2-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-butyl-4-[[1-[(2-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide (CID 16813300) is N-butyl-4-[[1-[(2-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-butyl-4-[[1-[(2-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-butyl-4-[[1-[(2-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide is CCCCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(Cc3ccccc3C)c2=O)CC1.
What is the InChIKey of N-butyl-4-[[1-[(2-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide?
The InChIKey is MCVOQDYGSFSGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3S/c1-3-4-14-27-24(30)20-11-9-19(10-12-20)16-29-25(31)23-22(13-15-33-23)28(26(29)32)17-21-8-6-5-7-18(21)2/h5-8,13,15,19-20H,3-4,9-12,14,16-17H2,1-2H3,(H,27,30).
What are the key properties of N-butyl-4-[[1-[(2-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide?
N-butyl-4-[[1-[(2-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide has a molecular weight of 467.64 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[[1-[(2-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 16813300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).