4-cyclobutyloxy-N-(5-hydroxy-2-adamantyl)-2-(2-hydroxyethylamino)pyrimidine-5-carboxamide

C21H30N4O4 — CID 52912042

IUPAC4-cyclobutyloxy-N-(5-hydroxy-2-adamantyl)-2-(2-hydroxyethylamino)pyrimidine-5-carboxamide
SMILESO=C(NC1C2CC3CC1CC(O)(C3)C2)c1cnc(NCCO)nc1OC1CCC1
InChIInChI=1S/C21H30N4O4/c26-5-4-22-20-23-11-16(19(25-20)29-15-2-1-3-15)18(27)24-17-13-6-12-7-14(17)10-21(28,8-12)9-13/h11-15,17,26,28H,1-10H2,(H,24,27)(H,22,23,25)
InChIKeyCQBDSHCGYWLMPX-UHFFFAOYSA-N
MW402.50 g/mol
LogP1.48
Rot. Bonds7

About 4-cyclobutyloxy-N-(5-hydroxy-2-adamantyl)-2-(2-hydroxyethylamino)pyrimidine-5-carboxamide

4-cyclobutyloxy-N-(5-hydroxy-2-adamantyl)-2-(2-hydroxyethylamino)pyrimidine-5-carboxamide (PubChem CID 52912042) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is 4-cyclobutyloxy-N-(5-hydroxy-2-adamantyl)-2-(2-hydroxyethylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-cyclobutyloxy-N-(5-hydroxy-2-adamantyl)-2-(2-hydroxyethylamino)pyrimidine-5-carboxamide
PubChem CID52912042
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Name4-cyclobutyloxy-N-(5-hydroxy-2-adamantyl)-2-(2-hydroxyethylamino)pyrimidine-5-carboxamide
SMILESO=C(NC1C2CC3CC1CC(O)(C3)C2)c1cnc(NCCO)nc1OC1CCC1
InChIInChI=1S/C21H30N4O4/c26-5-4-22-20-23-11-16(19(25-20)29-15-2-1-3-15)18(27)24-17-13-6-12-7-14(17)10-21(28,8-12)9-13/h11-15,17,26,28H,1-10H2,(H,24,27)(H,22,23,25)
InChIKeyCQBDSHCGYWLMPX-UHFFFAOYSA-N
XLogP1.48
TPSA116.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 51.48
H-Bond Donors ≤ 54
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-(2-hydroxyethylamino)pyrimidine-5-carboxamide?
The IUPAC name of 4-cyclobutyloxy-N-(5-hydroxy-2-adamantyl)-2-(2-hydroxyethylamino)pyrimidine-5-carboxamide (CID 52912042) is 4-cyclobutyloxy-N-(5-hydroxy-2-adamantyl)-2-(2-hydroxyethylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-cyclobutyloxy-N-(5-hydroxy-2-adamantyl)-2-(2-hydroxyethylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 4-cyclobutyloxy-N-(5-hydroxy-2-adamantyl)-2-(2-hydroxyethylamino)pyrimidine-5-carboxamide is O=C(NC1C2CC3CC1CC(O)(C3)C2)c1cnc(NCCO)nc1OC1CCC1.
What is the InChIKey of 4-cyclobutyloxy-N-(5-hydroxy-2-adamantyl)-2-(2-hydroxyethylamino)pyrimidine-5-carboxamide?
The InChIKey is CQBDSHCGYWLMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4/c26-5-4-22-20-23-11-16(19(25-20)29-15-2-1-3-15)18(27)24-17-13-6-12-7-14(17)10-21(28,8-12)9-13/h11-15,17,26,28H,1-10H2,(H,24,27)(H,22,23,25).
What are the key properties of 4-cyclobutyloxy-N-(5-hydroxy-2-adamantyl)-2-(2-hydroxyethylamino)pyrimidine-5-carboxamide?
4-cyclobutyloxy-N-(5-hydroxy-2-adamantyl)-2-(2-hydroxyethylamino)pyrimidine-5-carboxamide has a molecular weight of 402.50 g/mol, XLogP of 1.48, 7 rotatable bonds, 4 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-(2-hydroxyethylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 52912042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).