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

C23H27N3O3S — CID 8721678

IUPACN-methyl-4-[[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide
SMILESCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(Cc3ccc(C)cc3)c2=O)CC1
InChIInChI=1S/C23H27N3O3S/c1-15-3-5-16(6-4-15)13-25-19-11-12-30-20(19)22(28)26(23(25)29)14-17-7-9-18(10-8-17)21(27)24-2/h3-6,11-12,17-18H,7-10,13-14H2,1-2H3,(H,24,27)
InChIKeyUXPPJENSJUQWSJ-UHFFFAOYSA-N
MW425.55 g/mol
LogP3.13
Rot. Bonds5

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

N-methyl-4-[[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide (PubChem CID 8721678) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is N-methyl-4-[[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-methyl-4-[[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide
PubChem CID8721678
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC NameN-methyl-4-[[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide
SMILESCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(Cc3ccc(C)cc3)c2=O)CC1
InChIInChI=1S/C23H27N3O3S/c1-15-3-5-16(6-4-15)13-25-19-11-12-30-20(19)22(28)26(23(25)29)14-17-7-9-18(10-8-17)21(27)24-2/h3-6,11-12,17-18H,7-10,13-14H2,1-2H3,(H,24,27)
InChIKeyUXPPJENSJUQWSJ-UHFFFAOYSA-N
XLogP3.13
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-methyl-4-[[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide (CID 8721678) is N-methyl-4-[[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-methyl-4-[[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-methyl-4-[[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide is CNC(=O)C1CCC(Cn2c(=O)c3sccc3n(Cc3ccc(C)cc3)c2=O)CC1.
What is the InChIKey of N-methyl-4-[[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide?
The InChIKey is UXPPJENSJUQWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-15-3-5-16(6-4-15)13-25-19-11-12-30-20(19)22(28)26(23(25)29)14-17-7-9-18(10-8-17)21(27)24-2/h3-6,11-12,17-18H,7-10,13-14H2,1-2H3,(H,24,27).
What are the key properties of N-methyl-4-[[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide?
N-methyl-4-[[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide has a molecular weight of 425.55 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 8721678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).