N-[2-chloro-5-[(N,2,6-trimethylanilino)methyl]pyrimidin-4-yl]-N-cyclohexylformamide

C21H27ClN4O — CID 142419501

IUPACN-[2-chloro-5-[(N,2,6-trimethylanilino)methyl]pyrimidin-4-yl]-N-cyclohexylformamide
SMILESCc1cccc(C)c1N(C)Cc1cnc(Cl)nc1N(C=O)C1CCCCC1
InChIInChI=1S/C21H27ClN4O/c1-15-8-7-9-16(2)19(15)25(3)13-17-12-23-21(22)24-20(17)26(14-27)18-10-5-4-6-11-18/h7-9,12,14,18H,4-6,10-11,13H2,1-3H3
InChIKeyHHTQGGWAPOGQBT-UHFFFAOYSA-N
MW386.93 g/mol
LogP4.68
Rot. Bonds6

About N-[2-chloro-5-[(N,2,6-trimethylanilino)methyl]pyrimidin-4-yl]-N-cyclohexylformamide

N-[2-chloro-5-[(N,2,6-trimethylanilino)methyl]pyrimidin-4-yl]-N-cyclohexylformamide (PubChem CID 142419501) has the molecular formula C21H27ClN4O and a molecular weight of 386.93 g/mol. Its IUPAC name is N-[2-chloro-5-[(N,2,6-trimethylanilino)methyl]pyrimidin-4-yl]-N-cyclohexylformamide.

Molecular Properties

Compound NameN-[2-chloro-5-[(N,2,6-trimethylanilino)methyl]pyrimidin-4-yl]-N-cyclohexylformamide
PubChem CID142419501
Molecular FormulaC21H27ClN4O
Molecular Weight386.93 g/mol
Exact Mass386.19
IUPAC NameN-[2-chloro-5-[(N,2,6-trimethylanilino)methyl]pyrimidin-4-yl]-N-cyclohexylformamide
SMILESCc1cccc(C)c1N(C)Cc1cnc(Cl)nc1N(C=O)C1CCCCC1
InChIInChI=1S/C21H27ClN4O/c1-15-8-7-9-16(2)19(15)25(3)13-17-12-23-21(22)24-20(17)26(14-27)18-10-5-4-6-11-18/h7-9,12,14,18H,4-6,10-11,13H2,1-3H3
InChIKeyHHTQGGWAPOGQBT-UHFFFAOYSA-N
XLogP4.68
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.93
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-chloro-5-[(N,2,6-trimethylanilino)methyl]pyrimidin-4-yl]-N-cyclohexylformamide 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-[2-chloro-5-[(N,2,6-trimethylanilino)methyl]pyrimidin-4-yl]-N-cyclohexylformamide?
The IUPAC name of N-[2-chloro-5-[(N,2,6-trimethylanilino)methyl]pyrimidin-4-yl]-N-cyclohexylformamide (CID 142419501) is N-[2-chloro-5-[(N,2,6-trimethylanilino)methyl]pyrimidin-4-yl]-N-cyclohexylformamide.
What is the SMILES notation for N-[2-chloro-5-[(N,2,6-trimethylanilino)methyl]pyrimidin-4-yl]-N-cyclohexylformamide?
The canonical SMILES for N-[2-chloro-5-[(N,2,6-trimethylanilino)methyl]pyrimidin-4-yl]-N-cyclohexylformamide is Cc1cccc(C)c1N(C)Cc1cnc(Cl)nc1N(C=O)C1CCCCC1.
What is the InChIKey of N-[2-chloro-5-[(N,2,6-trimethylanilino)methyl]pyrimidin-4-yl]-N-cyclohexylformamide?
The InChIKey is HHTQGGWAPOGQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O/c1-15-8-7-9-16(2)19(15)25(3)13-17-12-23-21(22)24-20(17)26(14-27)18-10-5-4-6-11-18/h7-9,12,14,18H,4-6,10-11,13H2,1-3H3.
What are the key properties of N-[2-chloro-5-[(N,2,6-trimethylanilino)methyl]pyrimidin-4-yl]-N-cyclohexylformamide?
N-[2-chloro-5-[(N,2,6-trimethylanilino)methyl]pyrimidin-4-yl]-N-cyclohexylformamide has a molecular weight of 386.93 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[(N,2,6-trimethylanilino)methyl]pyrimidin-4-yl]-N-cyclohexylformamide is sourced from PubChem (CID 142419501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).