4-cyclobutyloxy-N-(5-hydroxy-2-adamantyl)-2-(oxetan-3-ylamino)pyrimidine-5-carboxamide

C22H30N4O4 — CID 52912091

IUPAC4-cyclobutyloxy-N-(5-hydroxy-2-adamantyl)-2-(oxetan-3-ylamino)pyrimidine-5-carboxamide
SMILESO=C(NC1C2CC3CC1CC(O)(C3)C2)c1cnc(NC2COC2)nc1OC1CCC1
InChIInChI=1S/C22H30N4O4/c27-19(25-18-13-4-12-5-14(18)8-22(28,6-12)7-13)17-9-23-21(24-15-10-29-11-15)26-20(17)30-16-2-1-3-16/h9,12-16,18,28H,1-8,10-11H2,(H,25,27)(H,23,24,26)
InChIKeyAFKQHHWNLCNDIV-UHFFFAOYSA-N
MW414.51 g/mol
LogP1.89
Rot. Bonds6

About 4-cyclobutyloxy-N-(5-hydroxy-2-adamantyl)-2-(oxetan-3-ylamino)pyrimidine-5-carboxamide

4-cyclobutyloxy-N-(5-hydroxy-2-adamantyl)-2-(oxetan-3-ylamino)pyrimidine-5-carboxamide (PubChem CID 52912091) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is 4-cyclobutyloxy-N-(5-hydroxy-2-adamantyl)-2-(oxetan-3-ylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-cyclobutyloxy-N-(5-hydroxy-2-adamantyl)-2-(oxetan-3-ylamino)pyrimidine-5-carboxamide
PubChem CID52912091
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Name4-cyclobutyloxy-N-(5-hydroxy-2-adamantyl)-2-(oxetan-3-ylamino)pyrimidine-5-carboxamide
SMILESO=C(NC1C2CC3CC1CC(O)(C3)C2)c1cnc(NC2COC2)nc1OC1CCC1
InChIInChI=1S/C22H30N4O4/c27-19(25-18-13-4-12-5-14(18)8-22(28,6-12)7-13)17-9-23-21(24-15-10-29-11-15)26-20(17)30-16-2-1-3-16/h9,12-16,18,28H,1-8,10-11H2,(H,25,27)(H,23,24,26)
InChIKeyAFKQHHWNLCNDIV-UHFFFAOYSA-N
XLogP1.89
TPSA105.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-cyclobutyloxy-N-(5-hydroxy-2-adamantyl)-2-(oxetan-3-ylamino)pyrimidine-5-carboxamide?
The IUPAC name of 4-cyclobutyloxy-N-(5-hydroxy-2-adamantyl)-2-(oxetan-3-ylamino)pyrimidine-5-carboxamide (CID 52912091) is 4-cyclobutyloxy-N-(5-hydroxy-2-adamantyl)-2-(oxetan-3-ylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-cyclobutyloxy-N-(5-hydroxy-2-adamantyl)-2-(oxetan-3-ylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 4-cyclobutyloxy-N-(5-hydroxy-2-adamantyl)-2-(oxetan-3-ylamino)pyrimidine-5-carboxamide is O=C(NC1C2CC3CC1CC(O)(C3)C2)c1cnc(NC2COC2)nc1OC1CCC1.
What is the InChIKey of 4-cyclobutyloxy-N-(5-hydroxy-2-adamantyl)-2-(oxetan-3-ylamino)pyrimidine-5-carboxamide?
The InChIKey is AFKQHHWNLCNDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4/c27-19(25-18-13-4-12-5-14(18)8-22(28,6-12)7-13)17-9-23-21(24-15-10-29-11-15)26-20(17)30-16-2-1-3-16/h9,12-16,18,28H,1-8,10-11H2,(H,25,27)(H,23,24,26).
What are the key properties of 4-cyclobutyloxy-N-(5-hydroxy-2-adamantyl)-2-(oxetan-3-ylamino)pyrimidine-5-carboxamide?
4-cyclobutyloxy-N-(5-hydroxy-2-adamantyl)-2-(oxetan-3-ylamino)pyrimidine-5-carboxamide has a molecular weight of 414.51 g/mol, XLogP of 1.89, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobutyloxy-N-(5-hydroxy-2-adamantyl)-2-(oxetan-3-ylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 52912091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).