N-[1-cyclohexyl-3-imino-4-[2-methyl-6-(2-methylphenyl)pyrimidin-4-yl]-2-oxohexyl]-2-(methylamino)propanamide

C28H39N5O2 — CID 174582026

IUPACN-[1-cyclohexyl-3-imino-4-[2-methyl-6-(2-methylphenyl)pyrimidin-4-yl]-2-oxohexyl]-2-(methylamino)propanamide
SMILES[H]/N=C(\C(=O)C(NC(=O)C(C)NC)C1CCCCC1)C(CC)c1cc(-c2ccccc2C)nc(C)n1
InChIInChI=1S/C28H39N5O2/c1-6-21(23-16-24(32-19(4)31-23)22-15-11-10-12-17(22)2)25(29)27(34)26(20-13-8-7-9-14-20)33-28(35)18(3)30-5/h10-12,15-16,18,20-21,26,29-30H,6-9,13-14H2,1-5H3,(H,33,35)/b29-25-
InChIKeyMXUORIMELKCFSR-GNVQSUKOSA-N
MW477.65 g/mol
LogP4.52
Rot. Bonds10

About N-[1-cyclohexyl-3-imino-4-[2-methyl-6-(2-methylphenyl)pyrimidin-4-yl]-2-oxohexyl]-2-(methylamino)propanamide

N-[1-cyclohexyl-3-imino-4-[2-methyl-6-(2-methylphenyl)pyrimidin-4-yl]-2-oxohexyl]-2-(methylamino)propanamide (PubChem CID 174582026) has the molecular formula C28H39N5O2 and a molecular weight of 477.65 g/mol. Its IUPAC name is N-[1-cyclohexyl-3-imino-4-[2-methyl-6-(2-methylphenyl)pyrimidin-4-yl]-2-oxohexyl]-2-(methylamino)propanamide.

Molecular Properties

Compound NameN-[1-cyclohexyl-3-imino-4-[2-methyl-6-(2-methylphenyl)pyrimidin-4-yl]-2-oxohexyl]-2-(methylamino)propanamide
PubChem CID174582026
Molecular FormulaC28H39N5O2
Molecular Weight477.65 g/mol
Exact Mass477.31
IUPAC NameN-[1-cyclohexyl-3-imino-4-[2-methyl-6-(2-methylphenyl)pyrimidin-4-yl]-2-oxohexyl]-2-(methylamino)propanamide
SMILES[H]/N=C(\C(=O)C(NC(=O)C(C)NC)C1CCCCC1)C(CC)c1cc(-c2ccccc2C)nc(C)n1
InChIInChI=1S/C28H39N5O2/c1-6-21(23-16-24(32-19(4)31-23)22-15-11-10-12-17(22)2)25(29)27(34)26(20-13-8-7-9-14-20)33-28(35)18(3)30-5/h10-12,15-16,18,20-21,26,29-30H,6-9,13-14H2,1-5H3,(H,33,35)/b29-25-
InChIKeyMXUORIMELKCFSR-GNVQSUKOSA-N
XLogP4.52
TPSA107.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[1-cyclohexyl-3-imino-4-[2-methyl-6-(2-methylphenyl)pyrimidin-4-yl]-2-oxohexyl]-2-(methylamino)propanamide 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-cyclohexyl-3-imino-4-[2-methyl-6-(2-methylphenyl)pyrimidin-4-yl]-2-oxohexyl]-2-(methylamino)propanamide?
The IUPAC name of N-[1-cyclohexyl-3-imino-4-[2-methyl-6-(2-methylphenyl)pyrimidin-4-yl]-2-oxohexyl]-2-(methylamino)propanamide (CID 174582026) is N-[1-cyclohexyl-3-imino-4-[2-methyl-6-(2-methylphenyl)pyrimidin-4-yl]-2-oxohexyl]-2-(methylamino)propanamide.
What is the SMILES notation for N-[1-cyclohexyl-3-imino-4-[2-methyl-6-(2-methylphenyl)pyrimidin-4-yl]-2-oxohexyl]-2-(methylamino)propanamide?
The canonical SMILES for N-[1-cyclohexyl-3-imino-4-[2-methyl-6-(2-methylphenyl)pyrimidin-4-yl]-2-oxohexyl]-2-(methylamino)propanamide is [H]/N=C(\C(=O)C(NC(=O)C(C)NC)C1CCCCC1)C(CC)c1cc(-c2ccccc2C)nc(C)n1.
What is the InChIKey of N-[1-cyclohexyl-3-imino-4-[2-methyl-6-(2-methylphenyl)pyrimidin-4-yl]-2-oxohexyl]-2-(methylamino)propanamide?
The InChIKey is MXUORIMELKCFSR-GNVQSUKOSA-N. The full InChI is InChI=1S/C28H39N5O2/c1-6-21(23-16-24(32-19(4)31-23)22-15-11-10-12-17(22)2)25(29)27(34)26(20-13-8-7-9-14-20)33-28(35)18(3)30-5/h10-12,15-16,18,20-21,26,29-30H,6-9,13-14H2,1-5H3,(H,33,35)/b29-25-.
What are the key properties of N-[1-cyclohexyl-3-imino-4-[2-methyl-6-(2-methylphenyl)pyrimidin-4-yl]-2-oxohexyl]-2-(methylamino)propanamide?
N-[1-cyclohexyl-3-imino-4-[2-methyl-6-(2-methylphenyl)pyrimidin-4-yl]-2-oxohexyl]-2-(methylamino)propanamide has a molecular weight of 477.65 g/mol, XLogP of 4.52, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyclohexyl-3-imino-4-[2-methyl-6-(2-methylphenyl)pyrimidin-4-yl]-2-oxohexyl]-2-(methylamino)propanamide is sourced from PubChem (CID 174582026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).