N-(1-adamantyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide

C28H36ClN5O — CID 4195005

IUPACN-(1-adamantyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide
SMILESCc1nc(C)c(Cc2ccc(Cl)cc2)c(N2CCN(C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)n1
InChIInChI=1S/C28H36ClN5O/c1-18-25(14-20-3-5-24(29)6-4-20)26(31-19(2)30-18)33-7-9-34(10-8-33)27(35)32-28-15-21-11-22(16-28)13-23(12-21)17-28/h3-6,21-23H,7-17H2,1-2H3,(H,32,35)
InChIKeyLXTUWOQJCLPQQN-UHFFFAOYSA-N
MW494.08 g/mol
LogP5.14
Rot. Bonds4

About N-(1-adamantyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide

N-(1-adamantyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 4195005) has the molecular formula C28H36ClN5O and a molecular weight of 494.08 g/mol. Its IUPAC name is N-(1-adamantyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID4195005
Molecular FormulaC28H36ClN5O
Molecular Weight494.08 g/mol
Exact Mass493.26
IUPAC NameN-(1-adamantyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide
SMILESCc1nc(C)c(Cc2ccc(Cl)cc2)c(N2CCN(C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)n1
InChIInChI=1S/C28H36ClN5O/c1-18-25(14-20-3-5-24(29)6-4-20)26(31-19(2)30-18)33-7-9-34(10-8-33)27(35)32-28-15-21-11-22(16-28)13-23(12-21)17-28/h3-6,21-23H,7-17H2,1-2H3,(H,32,35)
InChIKeyLXTUWOQJCLPQQN-UHFFFAOYSA-N
XLogP5.14
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.08
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(1-adamantyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-(1-adamantyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide (CID 4195005) is N-(1-adamantyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(1-adamantyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide is Cc1nc(C)c(Cc2ccc(Cl)cc2)c(N2CCN(C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)n1.
What is the InChIKey of N-(1-adamantyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is LXTUWOQJCLPQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN5O/c1-18-25(14-20-3-5-24(29)6-4-20)26(31-19(2)30-18)33-7-9-34(10-8-33)27(35)32-28-15-21-11-22(16-28)13-23(12-21)17-28/h3-6,21-23H,7-17H2,1-2H3,(H,32,35).
What are the key properties of N-(1-adamantyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide?
N-(1-adamantyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 494.08 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 4195005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).