2-(1-adamantyl)-N-methyl-N-(1-methylpiperidin-4-yl)-6-oxo-1H-pyrimidine-5-carboxamide

C22H32N4O2 — CID 70725360

IUPAC2-(1-adamantyl)-N-methyl-N-(1-methylpiperidin-4-yl)-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCN1CCC(N(C)C(=O)c2cnc(C34CC5CC(CC(C5)C3)C4)[nH]c2=O)CC1
InChIInChI=1S/C22H32N4O2/c1-25-5-3-17(4-6-25)26(2)20(28)18-13-23-21(24-19(18)27)22-10-14-7-15(11-22)9-16(8-14)12-22/h13-17H,3-12H2,1-2H3,(H,23,24,27)
InChIKeyXUJFJBHEQNLMMK-UHFFFAOYSA-N
MW384.52 g/mol
LogP2.40
Rot. Bonds3

About 2-(1-adamantyl)-N-methyl-N-(1-methylpiperidin-4-yl)-6-oxo-1H-pyrimidine-5-carboxamide

2-(1-adamantyl)-N-methyl-N-(1-methylpiperidin-4-yl)-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 70725360) has the molecular formula C22H32N4O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-methyl-N-(1-methylpiperidin-4-yl)-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-methyl-N-(1-methylpiperidin-4-yl)-6-oxo-1H-pyrimidine-5-carboxamide
PubChem CID70725360
Molecular FormulaC22H32N4O2
Molecular Weight384.52 g/mol
Exact Mass384.25
IUPAC Name2-(1-adamantyl)-N-methyl-N-(1-methylpiperidin-4-yl)-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCN1CCC(N(C)C(=O)c2cnc(C34CC5CC(CC(C5)C3)C4)[nH]c2=O)CC1
InChIInChI=1S/C22H32N4O2/c1-25-5-3-17(4-6-25)26(2)20(28)18-13-23-21(24-19(18)27)22-10-14-7-15(11-22)9-16(8-14)12-22/h13-17H,3-12H2,1-2H3,(H,23,24,27)
InChIKeyXUJFJBHEQNLMMK-UHFFFAOYSA-N
XLogP2.40
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-methyl-N-(1-methylpiperidin-4-yl)-6-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of 2-(1-adamantyl)-N-methyl-N-(1-methylpiperidin-4-yl)-6-oxo-1H-pyrimidine-5-carboxamide (CID 70725360) is 2-(1-adamantyl)-N-methyl-N-(1-methylpiperidin-4-yl)-6-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(1-adamantyl)-N-methyl-N-(1-methylpiperidin-4-yl)-6-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 2-(1-adamantyl)-N-methyl-N-(1-methylpiperidin-4-yl)-6-oxo-1H-pyrimidine-5-carboxamide is CN1CCC(N(C)C(=O)c2cnc(C34CC5CC(CC(C5)C3)C4)[nH]c2=O)CC1.
What is the InChIKey of 2-(1-adamantyl)-N-methyl-N-(1-methylpiperidin-4-yl)-6-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is XUJFJBHEQNLMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2/c1-25-5-3-17(4-6-25)26(2)20(28)18-13-23-21(24-19(18)27)22-10-14-7-15(11-22)9-16(8-14)12-22/h13-17H,3-12H2,1-2H3,(H,23,24,27).
What are the key properties of 2-(1-adamantyl)-N-methyl-N-(1-methylpiperidin-4-yl)-6-oxo-1H-pyrimidine-5-carboxamide?
2-(1-adamantyl)-N-methyl-N-(1-methylpiperidin-4-yl)-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 384.52 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-methyl-N-(1-methylpiperidin-4-yl)-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 70725360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).