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

C22H32N4O3 — CID 140541505

IUPAC4-cyclopentyl-2-[(5-hydroxy-2-adamantyl)-(2-hydroxyethyl)amino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N(CCO)C2C3CC4CC2CC(O)(C4)C3)nc1C1CCCC1
InChIInChI=1S/C22H32N4O3/c23-20(28)17-12-24-21(25-18(17)14-3-1-2-4-14)26(5-6-27)19-15-7-13-8-16(19)11-22(29,9-13)10-15/h12-16,19,27,29H,1-11H2,(H2,23,28)
InChIKeyGEBQRQYMNQMSHG-UHFFFAOYSA-N
MW400.52 g/mol
LogP1.97
Rot. Bonds6

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

4-cyclopentyl-2-[(5-hydroxy-2-adamantyl)-(2-hydroxyethyl)amino]pyrimidine-5-carboxamide (PubChem CID 140541505) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is 4-cyclopentyl-2-[(5-hydroxy-2-adamantyl)-(2-hydroxyethyl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-cyclopentyl-2-[(5-hydroxy-2-adamantyl)-(2-hydroxyethyl)amino]pyrimidine-5-carboxamide
PubChem CID140541505
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Name4-cyclopentyl-2-[(5-hydroxy-2-adamantyl)-(2-hydroxyethyl)amino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N(CCO)C2C3CC4CC2CC(O)(C4)C3)nc1C1CCCC1
InChIInChI=1S/C22H32N4O3/c23-20(28)17-12-24-21(25-18(17)14-3-1-2-4-14)26(5-6-27)19-15-7-13-8-16(19)11-22(29,9-13)10-15/h12-16,19,27,29H,1-11H2,(H2,23,28)
InChIKeyGEBQRQYMNQMSHG-UHFFFAOYSA-N
XLogP1.97
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-2-[(5-hydroxy-2-adamantyl)-(2-hydroxyethyl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-cyclopentyl-2-[(5-hydroxy-2-adamantyl)-(2-hydroxyethyl)amino]pyrimidine-5-carboxamide (CID 140541505) is 4-cyclopentyl-2-[(5-hydroxy-2-adamantyl)-(2-hydroxyethyl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-cyclopentyl-2-[(5-hydroxy-2-adamantyl)-(2-hydroxyethyl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-cyclopentyl-2-[(5-hydroxy-2-adamantyl)-(2-hydroxyethyl)amino]pyrimidine-5-carboxamide is NC(=O)c1cnc(N(CCO)C2C3CC4CC2CC(O)(C4)C3)nc1C1CCCC1.
What is the InChIKey of 4-cyclopentyl-2-[(5-hydroxy-2-adamantyl)-(2-hydroxyethyl)amino]pyrimidine-5-carboxamide?
The InChIKey is GEBQRQYMNQMSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c23-20(28)17-12-24-21(25-18(17)14-3-1-2-4-14)26(5-6-27)19-15-7-13-8-16(19)11-22(29,9-13)10-15/h12-16,19,27,29H,1-11H2,(H2,23,28).
What are the key properties of 4-cyclopentyl-2-[(5-hydroxy-2-adamantyl)-(2-hydroxyethyl)amino]pyrimidine-5-carboxamide?
4-cyclopentyl-2-[(5-hydroxy-2-adamantyl)-(2-hydroxyethyl)amino]pyrimidine-5-carboxamide has a molecular weight of 400.52 g/mol, XLogP of 1.97, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-2-[(5-hydroxy-2-adamantyl)-(2-hydroxyethyl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 140541505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).