4-cyclobutyl-2-[(5-hydroxy-2-adamantyl)-(2-hydroxyethyl)amino]pyrimidine-5-carboxamide

C21H30N4O3 — CID 140541457

IUPAC4-cyclobutyl-2-[(5-hydroxy-2-adamantyl)-(2-hydroxyethyl)amino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N(CCO)C2C3CC4CC2CC(O)(C4)C3)nc1C1CCC1
InChIInChI=1S/C21H30N4O3/c22-19(27)16-11-23-20(24-17(16)13-2-1-3-13)25(4-5-26)18-14-6-12-7-15(18)10-21(28,8-12)9-14/h11-15,18,26,28H,1-10H2,(H2,22,27)
InChIKeyNZYZMJLCOCYQJQ-UHFFFAOYSA-N
MW386.50 g/mol
LogP1.58
Rot. Bonds6

About 4-cyclobutyl-2-[(5-hydroxy-2-adamantyl)-(2-hydroxyethyl)amino]pyrimidine-5-carboxamide

4-cyclobutyl-2-[(5-hydroxy-2-adamantyl)-(2-hydroxyethyl)amino]pyrimidine-5-carboxamide (PubChem CID 140541457) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is 4-cyclobutyl-2-[(5-hydroxy-2-adamantyl)-(2-hydroxyethyl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-cyclobutyl-2-[(5-hydroxy-2-adamantyl)-(2-hydroxyethyl)amino]pyrimidine-5-carboxamide
PubChem CID140541457
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name4-cyclobutyl-2-[(5-hydroxy-2-adamantyl)-(2-hydroxyethyl)amino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N(CCO)C2C3CC4CC2CC(O)(C4)C3)nc1C1CCC1
InChIInChI=1S/C21H30N4O3/c22-19(27)16-11-23-20(24-17(16)13-2-1-3-13)25(4-5-26)18-14-6-12-7-15(18)10-21(28,8-12)9-14/h11-15,18,26,28H,1-10H2,(H2,22,27)
InChIKeyNZYZMJLCOCYQJQ-UHFFFAOYSA-N
XLogP1.58
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyclobutyl-2-[(5-hydroxy-2-adamantyl)-(2-hydroxyethyl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-cyclobutyl-2-[(5-hydroxy-2-adamantyl)-(2-hydroxyethyl)amino]pyrimidine-5-carboxamide (CID 140541457) is 4-cyclobutyl-2-[(5-hydroxy-2-adamantyl)-(2-hydroxyethyl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-cyclobutyl-2-[(5-hydroxy-2-adamantyl)-(2-hydroxyethyl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-cyclobutyl-2-[(5-hydroxy-2-adamantyl)-(2-hydroxyethyl)amino]pyrimidine-5-carboxamide is NC(=O)c1cnc(N(CCO)C2C3CC4CC2CC(O)(C4)C3)nc1C1CCC1.
What is the InChIKey of 4-cyclobutyl-2-[(5-hydroxy-2-adamantyl)-(2-hydroxyethyl)amino]pyrimidine-5-carboxamide?
The InChIKey is NZYZMJLCOCYQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c22-19(27)16-11-23-20(24-17(16)13-2-1-3-13)25(4-5-26)18-14-6-12-7-15(18)10-21(28,8-12)9-14/h11-15,18,26,28H,1-10H2,(H2,22,27).
What are the key properties of 4-cyclobutyl-2-[(5-hydroxy-2-adamantyl)-(2-hydroxyethyl)amino]pyrimidine-5-carboxamide?
4-cyclobutyl-2-[(5-hydroxy-2-adamantyl)-(2-hydroxyethyl)amino]pyrimidine-5-carboxamide has a molecular weight of 386.50 g/mol, XLogP of 1.58, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobutyl-2-[(5-hydroxy-2-adamantyl)-(2-hydroxyethyl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 140541457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).