2-(1-adamantyl)-N-cyclopropyl-N-(2-methylpropyl)-6-oxo-1H-pyrimidine-5-carboxamide

C22H31N3O2 — CID 70704541

IUPAC2-(1-adamantyl)-N-cyclopropyl-N-(2-methylpropyl)-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCC(C)CN(C(=O)c1cnc(C23CC4CC(CC(C4)C2)C3)[nH]c1=O)C1CC1
InChIInChI=1S/C22H31N3O2/c1-13(2)12-25(17-3-4-17)20(27)18-11-23-21(24-19(18)26)22-8-14-5-15(9-22)7-16(6-14)10-22/h11,13-17H,3-10,12H2,1-2H3,(H,23,24,26)
InChIKeyIYFVJEAGGPKTNS-UHFFFAOYSA-N
MW369.51 g/mol
LogP3.50
Rot. Bonds5

About 2-(1-adamantyl)-N-cyclopropyl-N-(2-methylpropyl)-6-oxo-1H-pyrimidine-5-carboxamide

2-(1-adamantyl)-N-cyclopropyl-N-(2-methylpropyl)-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 70704541) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-cyclopropyl-N-(2-methylpropyl)-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-cyclopropyl-N-(2-methylpropyl)-6-oxo-1H-pyrimidine-5-carboxamide
PubChem CID70704541
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name2-(1-adamantyl)-N-cyclopropyl-N-(2-methylpropyl)-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCC(C)CN(C(=O)c1cnc(C23CC4CC(CC(C4)C2)C3)[nH]c1=O)C1CC1
InChIInChI=1S/C22H31N3O2/c1-13(2)12-25(17-3-4-17)20(27)18-11-23-21(24-19(18)26)22-8-14-5-15(9-22)7-16(6-14)10-22/h11,13-17H,3-10,12H2,1-2H3,(H,23,24,26)
InChIKeyIYFVJEAGGPKTNS-UHFFFAOYSA-N
XLogP3.50
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-cyclopropyl-N-(2-methylpropyl)-6-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of 2-(1-adamantyl)-N-cyclopropyl-N-(2-methylpropyl)-6-oxo-1H-pyrimidine-5-carboxamide (CID 70704541) is 2-(1-adamantyl)-N-cyclopropyl-N-(2-methylpropyl)-6-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(1-adamantyl)-N-cyclopropyl-N-(2-methylpropyl)-6-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 2-(1-adamantyl)-N-cyclopropyl-N-(2-methylpropyl)-6-oxo-1H-pyrimidine-5-carboxamide is CC(C)CN(C(=O)c1cnc(C23CC4CC(CC(C4)C2)C3)[nH]c1=O)C1CC1.
What is the InChIKey of 2-(1-adamantyl)-N-cyclopropyl-N-(2-methylpropyl)-6-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is IYFVJEAGGPKTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-13(2)12-25(17-3-4-17)20(27)18-11-23-21(24-19(18)26)22-8-14-5-15(9-22)7-16(6-14)10-22/h11,13-17H,3-10,12H2,1-2H3,(H,23,24,26).
What are the key properties of 2-(1-adamantyl)-N-cyclopropyl-N-(2-methylpropyl)-6-oxo-1H-pyrimidine-5-carboxamide?
2-(1-adamantyl)-N-cyclopropyl-N-(2-methylpropyl)-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 369.51 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-cyclopropyl-N-(2-methylpropyl)-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 70704541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).