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

C25H31N3O3S — CID 18592243

IUPAC4-[[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propan-2-ylcyclohexane-1-carboxamide
SMILESCc1ccc(Cn2c(=O)n(CC3CCC(C(=O)NC(C)C)CC3)c(=O)c3sccc32)cc1
InChIInChI=1S/C25H31N3O3S/c1-16(2)26-23(29)20-10-8-19(9-11-20)15-28-24(30)22-21(12-13-32-22)27(25(28)31)14-18-6-4-17(3)5-7-18/h4-7,12-13,16,19-20H,8-11,14-15H2,1-3H3,(H,26,29)
InChIKeyPEMPRDMSVUPONL-UHFFFAOYSA-N
MW453.61 g/mol
LogP3.91
Rot. Bonds6

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

4-[[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propan-2-ylcyclohexane-1-carboxamide (PubChem CID 18592243) has the molecular formula C25H31N3O3S and a molecular weight of 453.61 g/mol. Its IUPAC name is 4-[[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propan-2-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propan-2-ylcyclohexane-1-carboxamide
PubChem CID18592243
Molecular FormulaC25H31N3O3S
Molecular Weight453.61 g/mol
Exact Mass453.21
IUPAC Name4-[[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propan-2-ylcyclohexane-1-carboxamide
SMILESCc1ccc(Cn2c(=O)n(CC3CCC(C(=O)NC(C)C)CC3)c(=O)c3sccc32)cc1
InChIInChI=1S/C25H31N3O3S/c1-16(2)26-23(29)20-10-8-19(9-11-20)15-28-24(30)22-21(12-13-32-22)27(25(28)31)14-18-6-4-17(3)5-7-18/h4-7,12-13,16,19-20H,8-11,14-15H2,1-3H3,(H,26,29)
InChIKeyPEMPRDMSVUPONL-UHFFFAOYSA-N
XLogP3.91
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propan-2-ylcyclohexane-1-carboxamide?
The IUPAC name of 4-[[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propan-2-ylcyclohexane-1-carboxamide (CID 18592243) is 4-[[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propan-2-ylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propan-2-ylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propan-2-ylcyclohexane-1-carboxamide is Cc1ccc(Cn2c(=O)n(CC3CCC(C(=O)NC(C)C)CC3)c(=O)c3sccc32)cc1.
What is the InChIKey of 4-[[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propan-2-ylcyclohexane-1-carboxamide?
The InChIKey is PEMPRDMSVUPONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3S/c1-16(2)26-23(29)20-10-8-19(9-11-20)15-28-24(30)22-21(12-13-32-22)27(25(28)31)14-18-6-4-17(3)5-7-18/h4-7,12-13,16,19-20H,8-11,14-15H2,1-3H3,(H,26,29).
What are the key properties of 4-[[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propan-2-ylcyclohexane-1-carboxamide?
4-[[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propan-2-ylcyclohexane-1-carboxamide has a molecular weight of 453.61 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propan-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 18592243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).