4-cyclopentyl-N-(5-hydroxy-2-adamantyl)-N-methyl-2-methylsulfanylpyrimidine-5-carboxamide

C22H31N3O2S — CID 58230428

IUPAC4-cyclopentyl-N-(5-hydroxy-2-adamantyl)-N-methyl-2-methylsulfanylpyrimidine-5-carboxamide
SMILESCSc1ncc(C(=O)N(C)C2C3CC4CC2CC(O)(C4)C3)c(C2CCCC2)n1
InChIInChI=1S/C22H31N3O2S/c1-25(19-15-7-13-8-16(19)11-22(27,9-13)10-15)20(26)17-12-23-21(28-2)24-18(17)14-5-3-4-6-14/h12-16,19,27H,3-11H2,1-2H3
InChIKeyCJWZAACXUYDMGG-UHFFFAOYSA-N
MW401.58 g/mol
LogP3.87
Rot. Bonds4

About 4-cyclopentyl-N-(5-hydroxy-2-adamantyl)-N-methyl-2-methylsulfanylpyrimidine-5-carboxamide

4-cyclopentyl-N-(5-hydroxy-2-adamantyl)-N-methyl-2-methylsulfanylpyrimidine-5-carboxamide (PubChem CID 58230428) has the molecular formula C22H31N3O2S and a molecular weight of 401.58 g/mol. Its IUPAC name is 4-cyclopentyl-N-(5-hydroxy-2-adamantyl)-N-methyl-2-methylsulfanylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-cyclopentyl-N-(5-hydroxy-2-adamantyl)-N-methyl-2-methylsulfanylpyrimidine-5-carboxamide
PubChem CID58230428
Molecular FormulaC22H31N3O2S
Molecular Weight401.58 g/mol
Exact Mass401.21
IUPAC Name4-cyclopentyl-N-(5-hydroxy-2-adamantyl)-N-methyl-2-methylsulfanylpyrimidine-5-carboxamide
SMILESCSc1ncc(C(=O)N(C)C2C3CC4CC2CC(O)(C4)C3)c(C2CCCC2)n1
InChIInChI=1S/C22H31N3O2S/c1-25(19-15-7-13-8-16(19)11-22(27,9-13)10-15)20(26)17-12-23-21(28-2)24-18(17)14-5-3-4-6-14/h12-16,19,27H,3-11H2,1-2H3
InChIKeyCJWZAACXUYDMGG-UHFFFAOYSA-N
XLogP3.87
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-N-(5-hydroxy-2-adamantyl)-N-methyl-2-methylsulfanylpyrimidine-5-carboxamide?
The IUPAC name of 4-cyclopentyl-N-(5-hydroxy-2-adamantyl)-N-methyl-2-methylsulfanylpyrimidine-5-carboxamide (CID 58230428) is 4-cyclopentyl-N-(5-hydroxy-2-adamantyl)-N-methyl-2-methylsulfanylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-cyclopentyl-N-(5-hydroxy-2-adamantyl)-N-methyl-2-methylsulfanylpyrimidine-5-carboxamide?
The canonical SMILES for 4-cyclopentyl-N-(5-hydroxy-2-adamantyl)-N-methyl-2-methylsulfanylpyrimidine-5-carboxamide is CSc1ncc(C(=O)N(C)C2C3CC4CC2CC(O)(C4)C3)c(C2CCCC2)n1.
What is the InChIKey of 4-cyclopentyl-N-(5-hydroxy-2-adamantyl)-N-methyl-2-methylsulfanylpyrimidine-5-carboxamide?
The InChIKey is CJWZAACXUYDMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2S/c1-25(19-15-7-13-8-16(19)11-22(27,9-13)10-15)20(26)17-12-23-21(28-2)24-18(17)14-5-3-4-6-14/h12-16,19,27H,3-11H2,1-2H3.
What are the key properties of 4-cyclopentyl-N-(5-hydroxy-2-adamantyl)-N-methyl-2-methylsulfanylpyrimidine-5-carboxamide?
4-cyclopentyl-N-(5-hydroxy-2-adamantyl)-N-methyl-2-methylsulfanylpyrimidine-5-carboxamide has a molecular weight of 401.58 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-N-(5-hydroxy-2-adamantyl)-N-methyl-2-methylsulfanylpyrimidine-5-carboxamide is sourced from PubChem (CID 58230428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).