4-cyclopentyl-N-(5-hydroxy-2-adamantyl)-2-(2-oxothiomorpholin-4-yl)pyrimidine-5-carboxamide

C24H32N4O3S — CID 66876445

IUPAC4-cyclopentyl-N-(5-hydroxy-2-adamantyl)-2-(2-oxothiomorpholin-4-yl)pyrimidine-5-carboxamide
SMILESO=C1CN(c2ncc(C(=O)NC3C4CC5CC3CC(O)(C5)C4)c(C3CCCC3)n2)CCS1
InChIInChI=1S/C24H32N4O3S/c29-19-13-28(5-6-32-19)23-25-12-18(21(27-23)15-3-1-2-4-15)22(30)26-20-16-7-14-8-17(20)11-24(31,9-14)10-16/h12,14-17,20,31H,1-11,13H2,(H,26,30)
InChIKeyZFCREWKYIGIFMY-UHFFFAOYSA-N
MW456.61 g/mol
LogP2.88
Rot. Bonds4

About 4-cyclopentyl-N-(5-hydroxy-2-adamantyl)-2-(2-oxothiomorpholin-4-yl)pyrimidine-5-carboxamide

4-cyclopentyl-N-(5-hydroxy-2-adamantyl)-2-(2-oxothiomorpholin-4-yl)pyrimidine-5-carboxamide (PubChem CID 66876445) has the molecular formula C24H32N4O3S and a molecular weight of 456.61 g/mol. Its IUPAC name is 4-cyclopentyl-N-(5-hydroxy-2-adamantyl)-2-(2-oxothiomorpholin-4-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-cyclopentyl-N-(5-hydroxy-2-adamantyl)-2-(2-oxothiomorpholin-4-yl)pyrimidine-5-carboxamide
PubChem CID66876445
Molecular FormulaC24H32N4O3S
Molecular Weight456.61 g/mol
Exact Mass456.22
IUPAC Name4-cyclopentyl-N-(5-hydroxy-2-adamantyl)-2-(2-oxothiomorpholin-4-yl)pyrimidine-5-carboxamide
SMILESO=C1CN(c2ncc(C(=O)NC3C4CC5CC3CC(O)(C5)C4)c(C3CCCC3)n2)CCS1
InChIInChI=1S/C24H32N4O3S/c29-19-13-28(5-6-32-19)23-25-12-18(21(27-23)15-3-1-2-4-15)22(30)26-20-16-7-14-8-17(20)11-24(31,9-14)10-16/h12,14-17,20,31H,1-11,13H2,(H,26,30)
InChIKeyZFCREWKYIGIFMY-UHFFFAOYSA-N
XLogP2.88
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-N-(5-hydroxy-2-adamantyl)-2-(2-oxothiomorpholin-4-yl)pyrimidine-5-carboxamide?
The IUPAC name of 4-cyclopentyl-N-(5-hydroxy-2-adamantyl)-2-(2-oxothiomorpholin-4-yl)pyrimidine-5-carboxamide (CID 66876445) is 4-cyclopentyl-N-(5-hydroxy-2-adamantyl)-2-(2-oxothiomorpholin-4-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-cyclopentyl-N-(5-hydroxy-2-adamantyl)-2-(2-oxothiomorpholin-4-yl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-cyclopentyl-N-(5-hydroxy-2-adamantyl)-2-(2-oxothiomorpholin-4-yl)pyrimidine-5-carboxamide is O=C1CN(c2ncc(C(=O)NC3C4CC5CC3CC(O)(C5)C4)c(C3CCCC3)n2)CCS1.
What is the InChIKey of 4-cyclopentyl-N-(5-hydroxy-2-adamantyl)-2-(2-oxothiomorpholin-4-yl)pyrimidine-5-carboxamide?
The InChIKey is ZFCREWKYIGIFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3S/c29-19-13-28(5-6-32-19)23-25-12-18(21(27-23)15-3-1-2-4-15)22(30)26-20-16-7-14-8-17(20)11-24(31,9-14)10-16/h12,14-17,20,31H,1-11,13H2,(H,26,30).
What are the key properties of 4-cyclopentyl-N-(5-hydroxy-2-adamantyl)-2-(2-oxothiomorpholin-4-yl)pyrimidine-5-carboxamide?
4-cyclopentyl-N-(5-hydroxy-2-adamantyl)-2-(2-oxothiomorpholin-4-yl)pyrimidine-5-carboxamide has a molecular weight of 456.61 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-N-(5-hydroxy-2-adamantyl)-2-(2-oxothiomorpholin-4-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 66876445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).