4-(5-hydroxy-2-adamantyl)-2-methylsulfonyl-6-[(2R)-oxolan-2-yl]pyrimidine-5-carboxamide

C20H27N3O5S — CID 68994620

IUPAC4-(5-hydroxy-2-adamantyl)-2-methylsulfonyl-6-[(2R)-oxolan-2-yl]pyrimidine-5-carboxamide
SMILESCS(=O)(=O)c1nc(C2C3CC4CC2CC(O)(C4)C3)c(C(N)=O)c([C@H]2CCCO2)n1
InChIInChI=1S/C20H27N3O5S/c1-29(26,27)19-22-16(13-3-2-4-28-13)15(18(21)24)17(23-19)14-11-5-10-6-12(14)9-20(25,7-10)8-11/h10-14,25H,2-9H2,1H3,(H2,21,24)/t10?,11?,12?,13-,14?,20?/m1/s1
InChIKeyFXCPUXGJMNTCOA-MPTROPMJSA-N
MW421.52 g/mol
LogP1.49
Rot. Bonds4

About 4-(5-hydroxy-2-adamantyl)-2-methylsulfonyl-6-[(2R)-oxolan-2-yl]pyrimidine-5-carboxamide

4-(5-hydroxy-2-adamantyl)-2-methylsulfonyl-6-[(2R)-oxolan-2-yl]pyrimidine-5-carboxamide (PubChem CID 68994620) has the molecular formula C20H27N3O5S and a molecular weight of 421.52 g/mol. Its IUPAC name is 4-(5-hydroxy-2-adamantyl)-2-methylsulfonyl-6-[(2R)-oxolan-2-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(5-hydroxy-2-adamantyl)-2-methylsulfonyl-6-[(2R)-oxolan-2-yl]pyrimidine-5-carboxamide
PubChem CID68994620
Molecular FormulaC20H27N3O5S
Molecular Weight421.52 g/mol
Exact Mass421.17
IUPAC Name4-(5-hydroxy-2-adamantyl)-2-methylsulfonyl-6-[(2R)-oxolan-2-yl]pyrimidine-5-carboxamide
SMILESCS(=O)(=O)c1nc(C2C3CC4CC2CC(O)(C4)C3)c(C(N)=O)c([C@H]2CCCO2)n1
InChIInChI=1S/C20H27N3O5S/c1-29(26,27)19-22-16(13-3-2-4-28-13)15(18(21)24)17(23-19)14-11-5-10-6-12(14)9-20(25,7-10)8-11/h10-14,25H,2-9H2,1H3,(H2,21,24)/t10?,11?,12?,13-,14?,20?/m1/s1
InChIKeyFXCPUXGJMNTCOA-MPTROPMJSA-N
XLogP1.49
TPSA132.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(5-hydroxy-2-adamantyl)-2-methylsulfonyl-6-[(2R)-oxolan-2-yl]pyrimidine-5-carboxamide?
The IUPAC name of 4-(5-hydroxy-2-adamantyl)-2-methylsulfonyl-6-[(2R)-oxolan-2-yl]pyrimidine-5-carboxamide (CID 68994620) is 4-(5-hydroxy-2-adamantyl)-2-methylsulfonyl-6-[(2R)-oxolan-2-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(5-hydroxy-2-adamantyl)-2-methylsulfonyl-6-[(2R)-oxolan-2-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(5-hydroxy-2-adamantyl)-2-methylsulfonyl-6-[(2R)-oxolan-2-yl]pyrimidine-5-carboxamide is CS(=O)(=O)c1nc(C2C3CC4CC2CC(O)(C4)C3)c(C(N)=O)c([C@H]2CCCO2)n1.
What is the InChIKey of 4-(5-hydroxy-2-adamantyl)-2-methylsulfonyl-6-[(2R)-oxolan-2-yl]pyrimidine-5-carboxamide?
The InChIKey is FXCPUXGJMNTCOA-MPTROPMJSA-N. The full InChI is InChI=1S/C20H27N3O5S/c1-29(26,27)19-22-16(13-3-2-4-28-13)15(18(21)24)17(23-19)14-11-5-10-6-12(14)9-20(25,7-10)8-11/h10-14,25H,2-9H2,1H3,(H2,21,24)/t10?,11?,12?,13-,14?,20?/m1/s1.
What are the key properties of 4-(5-hydroxy-2-adamantyl)-2-methylsulfonyl-6-[(2R)-oxolan-2-yl]pyrimidine-5-carboxamide?
4-(5-hydroxy-2-adamantyl)-2-methylsulfonyl-6-[(2R)-oxolan-2-yl]pyrimidine-5-carboxamide has a molecular weight of 421.52 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-hydroxy-2-adamantyl)-2-methylsulfonyl-6-[(2R)-oxolan-2-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 68994620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).