1-[2-(4-chlorophenyl)-5-ethyl-6-methylpyrimidin-4-yl]-1,4-diazepane

C18H23ClN4 — CID 56767279

IUPAC1-[2-(4-chlorophenyl)-5-ethyl-6-methylpyrimidin-4-yl]-1,4-diazepane
SMILESCCc1c(C)nc(-c2ccc(Cl)cc2)nc1N1CCCNCC1
InChIInChI=1S/C18H23ClN4/c1-3-16-13(2)21-17(14-5-7-15(19)8-6-14)22-18(16)23-11-4-9-20-10-12-23/h5-8,20H,3-4,9-12H2,1-2H3
InChIKeyCKKRLPHDLSRELR-UHFFFAOYSA-N
MW330.86 g/mol
LogP3.47
Rot. Bonds3

About 1-[2-(4-chlorophenyl)-5-ethyl-6-methylpyrimidin-4-yl]-1,4-diazepane

1-[2-(4-chlorophenyl)-5-ethyl-6-methylpyrimidin-4-yl]-1,4-diazepane (PubChem CID 56767279) has the molecular formula C18H23ClN4 and a molecular weight of 330.86 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-5-ethyl-6-methylpyrimidin-4-yl]-1,4-diazepane.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-5-ethyl-6-methylpyrimidin-4-yl]-1,4-diazepane
PubChem CID56767279
Molecular FormulaC18H23ClN4
Molecular Weight330.86 g/mol
Exact Mass330.16
IUPAC Name1-[2-(4-chlorophenyl)-5-ethyl-6-methylpyrimidin-4-yl]-1,4-diazepane
SMILESCCc1c(C)nc(-c2ccc(Cl)cc2)nc1N1CCCNCC1
InChIInChI=1S/C18H23ClN4/c1-3-16-13(2)21-17(14-5-7-15(19)8-6-14)22-18(16)23-11-4-9-20-10-12-23/h5-8,20H,3-4,9-12H2,1-2H3
InChIKeyCKKRLPHDLSRELR-UHFFFAOYSA-N
XLogP3.47
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.86
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[2-(4-chlorophenyl)-5-ethyl-6-methylpyrimidin-4-yl]-1,4-diazepane with MolForge

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

Launch Full Analysis

Related Compounds

Pyrimethamine
CID 4993
5-(4-Chlorophenyl)-6-methylpyrimidine-2,4-diamine
CID 134531
4-Chloro-6-methyl-2-phenylpyrimidine
CID 598255
5-(Aminomethyl)-6-(2,4-dichlorophenyl)-2-(3-methylphenyl)pyrimidin-4-amine
CID 10172375
5-(4-Chlorophenyl)-6-(2-methylpropyl)pyrimidine-2,4-diamine
CID 23423608
2-N-benzyl-4-N-butyl-6-methylpyrimidine-2,4-diamine
CID 659917
4-Pyrimidinamine, 6-chloro-2-methyl-N-(phenylmethyl)-5-(2-propenyl)-
CID 854382
2-N-benzyl-4-N-(4-chlorophenyl)-6-methylpyrimidine-2,4-diamine
CID 697231
5-(Aminomethyl)-6-(2,4-dichlorophenyl)-2-(4-methylphenyl)pyrimidin-4-amine
CID 10172376
5-(Aminomethyl)-2-(3-chlorophenyl)-6-(2,4-dichlorophenyl)pyrimidin-4-amine
CID 10172681
5-(Aminomethyl)-2-(4-chlorophenyl)-6-(2,4-dichlorophenyl)pyrimidin-4-amine
CID 10309373
5-{4-[(4-Chlorobenzyl)amino]phenyl}-6-ethylpyrimidine-2,4-diamine
CID 11221946

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-5-ethyl-6-methylpyrimidin-4-yl]-1,4-diazepane?
The IUPAC name of 1-[2-(4-chlorophenyl)-5-ethyl-6-methylpyrimidin-4-yl]-1,4-diazepane (CID 56767279) is 1-[2-(4-chlorophenyl)-5-ethyl-6-methylpyrimidin-4-yl]-1,4-diazepane.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-5-ethyl-6-methylpyrimidin-4-yl]-1,4-diazepane?
The canonical SMILES for 1-[2-(4-chlorophenyl)-5-ethyl-6-methylpyrimidin-4-yl]-1,4-diazepane is CCc1c(C)nc(-c2ccc(Cl)cc2)nc1N1CCCNCC1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-5-ethyl-6-methylpyrimidin-4-yl]-1,4-diazepane?
The InChIKey is CKKRLPHDLSRELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4/c1-3-16-13(2)21-17(14-5-7-15(19)8-6-14)22-18(16)23-11-4-9-20-10-12-23/h5-8,20H,3-4,9-12H2,1-2H3.
What are the key properties of 1-[2-(4-chlorophenyl)-5-ethyl-6-methylpyrimidin-4-yl]-1,4-diazepane?
1-[2-(4-chlorophenyl)-5-ethyl-6-methylpyrimidin-4-yl]-1,4-diazepane has a molecular weight of 330.86 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-5-ethyl-6-methylpyrimidin-4-yl]-1,4-diazepane is sourced from PubChem (CID 56767279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).