2-(1-adamantyl)-N-(3-aminopropyl)-6-oxo-1H-pyrimidine-5-carboxamide

C18H26N4O2 — CID 72886406

IUPAC2-(1-adamantyl)-N-(3-aminopropyl)-6-oxo-1H-pyrimidine-5-carboxamide
SMILESNCCCNC(=O)c1cnc(C23CC4CC(CC(C4)C2)C3)[nH]c1=O
InChIInChI=1S/C18H26N4O2/c19-2-1-3-20-15(23)14-10-21-17(22-16(14)24)18-7-11-4-12(8-18)6-13(5-11)9-18/h10-13H,1-9,19H2,(H,20,23)(H,21,22,24)
InChIKeyOZVZZWZDPURJMH-UHFFFAOYSA-N
MW330.43 g/mol
LogP1.32
Rot. Bonds5

About 2-(1-adamantyl)-N-(3-aminopropyl)-6-oxo-1H-pyrimidine-5-carboxamide

2-(1-adamantyl)-N-(3-aminopropyl)-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 72886406) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-(3-aminopropyl)-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-(3-aminopropyl)-6-oxo-1H-pyrimidine-5-carboxamide
PubChem CID72886406
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Name2-(1-adamantyl)-N-(3-aminopropyl)-6-oxo-1H-pyrimidine-5-carboxamide
SMILESNCCCNC(=O)c1cnc(C23CC4CC(CC(C4)C2)C3)[nH]c1=O
InChIInChI=1S/C18H26N4O2/c19-2-1-3-20-15(23)14-10-21-17(22-16(14)24)18-7-11-4-12(8-18)6-13(5-11)9-18/h10-13H,1-9,19H2,(H,20,23)(H,21,22,24)
InChIKeyOZVZZWZDPURJMH-UHFFFAOYSA-N
XLogP1.32
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-(3-aminopropyl)-6-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of 2-(1-adamantyl)-N-(3-aminopropyl)-6-oxo-1H-pyrimidine-5-carboxamide (CID 72886406) is 2-(1-adamantyl)-N-(3-aminopropyl)-6-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(1-adamantyl)-N-(3-aminopropyl)-6-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 2-(1-adamantyl)-N-(3-aminopropyl)-6-oxo-1H-pyrimidine-5-carboxamide is NCCCNC(=O)c1cnc(C23CC4CC(CC(C4)C2)C3)[nH]c1=O.
What is the InChIKey of 2-(1-adamantyl)-N-(3-aminopropyl)-6-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is OZVZZWZDPURJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2/c19-2-1-3-20-15(23)14-10-21-17(22-16(14)24)18-7-11-4-12(8-18)6-13(5-11)9-18/h10-13H,1-9,19H2,(H,20,23)(H,21,22,24).
What are the key properties of 2-(1-adamantyl)-N-(3-aminopropyl)-6-oxo-1H-pyrimidine-5-carboxamide?
2-(1-adamantyl)-N-(3-aminopropyl)-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 330.43 g/mol, XLogP of 1.32, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-(3-aminopropyl)-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 72886406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).