4-cyclobutyloxy-2-[(1,1-dioxothian-4-yl)amino]-N-(5-hydroxy-2-adamantyl)pyrimidine-5-carboxamide

C24H34N4O5S — CID 52912093

IUPAC4-cyclobutyloxy-2-[(1,1-dioxothian-4-yl)amino]-N-(5-hydroxy-2-adamantyl)pyrimidine-5-carboxamide
SMILESO=C(NC1C2CC3CC1CC(O)(C3)C2)c1cnc(NC2CCS(=O)(=O)CC2)nc1OC1CCC1
InChIInChI=1S/C24H34N4O5S/c29-21(27-20-15-8-14-9-16(20)12-24(30,10-14)11-15)19-13-25-23(28-22(19)33-18-2-1-3-18)26-17-4-6-34(31,32)7-5-17/h13-18,20,30H,1-12H2,(H,27,29)(H,25,26,28)
InChIKeyIPMLXGOWSYFXAV-UHFFFAOYSA-N
MW490.63 g/mol
LogP2.07
Rot. Bonds6

About 4-cyclobutyloxy-2-[(1,1-dioxothian-4-yl)amino]-N-(5-hydroxy-2-adamantyl)pyrimidine-5-carboxamide

4-cyclobutyloxy-2-[(1,1-dioxothian-4-yl)amino]-N-(5-hydroxy-2-adamantyl)pyrimidine-5-carboxamide (PubChem CID 52912093) has the molecular formula C24H34N4O5S and a molecular weight of 490.63 g/mol. Its IUPAC name is 4-cyclobutyloxy-2-[(1,1-dioxothian-4-yl)amino]-N-(5-hydroxy-2-adamantyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-cyclobutyloxy-2-[(1,1-dioxothian-4-yl)amino]-N-(5-hydroxy-2-adamantyl)pyrimidine-5-carboxamide
PubChem CID52912093
Molecular FormulaC24H34N4O5S
Molecular Weight490.63 g/mol
Exact Mass490.22
IUPAC Name4-cyclobutyloxy-2-[(1,1-dioxothian-4-yl)amino]-N-(5-hydroxy-2-adamantyl)pyrimidine-5-carboxamide
SMILESO=C(NC1C2CC3CC1CC(O)(C3)C2)c1cnc(NC2CCS(=O)(=O)CC2)nc1OC1CCC1
InChIInChI=1S/C24H34N4O5S/c29-21(27-20-15-8-14-9-16(20)12-24(30,10-14)11-15)19-13-25-23(28-22(19)33-18-2-1-3-18)26-17-4-6-34(31,32)7-5-17/h13-18,20,30H,1-12H2,(H,27,29)(H,25,26,28)
InChIKeyIPMLXGOWSYFXAV-UHFFFAOYSA-N
XLogP2.07
TPSA130.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-cyclobutyloxy-2-[(1,1-dioxothian-4-yl)amino]-N-(5-hydroxy-2-adamantyl)pyrimidine-5-carboxamide?
The IUPAC name of 4-cyclobutyloxy-2-[(1,1-dioxothian-4-yl)amino]-N-(5-hydroxy-2-adamantyl)pyrimidine-5-carboxamide (CID 52912093) is 4-cyclobutyloxy-2-[(1,1-dioxothian-4-yl)amino]-N-(5-hydroxy-2-adamantyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-cyclobutyloxy-2-[(1,1-dioxothian-4-yl)amino]-N-(5-hydroxy-2-adamantyl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-cyclobutyloxy-2-[(1,1-dioxothian-4-yl)amino]-N-(5-hydroxy-2-adamantyl)pyrimidine-5-carboxamide is O=C(NC1C2CC3CC1CC(O)(C3)C2)c1cnc(NC2CCS(=O)(=O)CC2)nc1OC1CCC1.
What is the InChIKey of 4-cyclobutyloxy-2-[(1,1-dioxothian-4-yl)amino]-N-(5-hydroxy-2-adamantyl)pyrimidine-5-carboxamide?
The InChIKey is IPMLXGOWSYFXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O5S/c29-21(27-20-15-8-14-9-16(20)12-24(30,10-14)11-15)19-13-25-23(28-22(19)33-18-2-1-3-18)26-17-4-6-34(31,32)7-5-17/h13-18,20,30H,1-12H2,(H,27,29)(H,25,26,28).
What are the key properties of 4-cyclobutyloxy-2-[(1,1-dioxothian-4-yl)amino]-N-(5-hydroxy-2-adamantyl)pyrimidine-5-carboxamide?
4-cyclobutyloxy-2-[(1,1-dioxothian-4-yl)amino]-N-(5-hydroxy-2-adamantyl)pyrimidine-5-carboxamide has a molecular weight of 490.63 g/mol, XLogP of 2.07, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobutyloxy-2-[(1,1-dioxothian-4-yl)amino]-N-(5-hydroxy-2-adamantyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 52912093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).