2-(azepan-1-yl)-N-[2-(2,4-dichlorophenyl)ethyl]pyrimidin-4-amine

C18H22Cl2N4 — CID 112901497

IUPAC2-(azepan-1-yl)-N-[2-(2,4-dichlorophenyl)ethyl]pyrimidin-4-amine
SMILESClc1ccc(CCNc2ccnc(N3CCCCCC3)n2)c(Cl)c1
InChIInChI=1S/C18H22Cl2N4/c19-15-6-5-14(16(20)13-15)7-9-21-17-8-10-22-18(23-17)24-11-3-1-2-4-12-24/h5-6,8,10,13H,1-4,7,9,11-12H2,(H,21,22,23)
InChIKeyWVAZBWRJXQZSKH-UHFFFAOYSA-N
MW365.31 g/mol
LogP4.82
Rot. Bonds5

About 2-(azepan-1-yl)-N-[2-(2,4-dichlorophenyl)ethyl]pyrimidin-4-amine

2-(azepan-1-yl)-N-[2-(2,4-dichlorophenyl)ethyl]pyrimidin-4-amine (PubChem CID 112901497) has the molecular formula C18H22Cl2N4 and a molecular weight of 365.31 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-[2-(2,4-dichlorophenyl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-[2-(2,4-dichlorophenyl)ethyl]pyrimidin-4-amine
PubChem CID112901497
Molecular FormulaC18H22Cl2N4
Molecular Weight365.31 g/mol
Exact Mass364.12
IUPAC Name2-(azepan-1-yl)-N-[2-(2,4-dichlorophenyl)ethyl]pyrimidin-4-amine
SMILESClc1ccc(CCNc2ccnc(N3CCCCCC3)n2)c(Cl)c1
InChIInChI=1S/C18H22Cl2N4/c19-15-6-5-14(16(20)13-15)7-9-21-17-8-10-22-18(23-17)24-11-3-1-2-4-12-24/h5-6,8,10,13H,1-4,7,9,11-12H2,(H,21,22,23)
InChIKeyWVAZBWRJXQZSKH-UHFFFAOYSA-N
XLogP4.82
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2,4-dichlorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
CID 112888143
N-[2-(2,4-dichlorophenyl)ethyl]-2-methylpyrimidin-4-amine
CID 62786205
N-[2-(2,4-dichlorophenyl)ethyl]-6-piperidin-1-ylpyrimidin-4-amine
CID 112856076
N-[2-(2,4-dichlorophenyl)ethyl]-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 112855709
2-N-[2-(2,4-dichlorophenyl)ethyl]-4-N-propylpyrimidine-2,4-diamine
CID 112881814
2-(azepan-1-yl)-N-[2-(2-methoxyphenyl)ethyl]pyrimidin-4-amine
CID 112894924
N-[2-(cyclohexen-1-yl)ethyl]-2-piperidin-1-ylpyrimidin-4-amine
CID 112884620
N-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-6-piperidin-1-ylpyrimidin-2-amine
CID 112910046
N-(3-methylbutyl)-2-piperidin-1-ylpyrimidin-4-amine
CID 112884684
N-[(2,4-dichlorophenyl)methyl]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
CID 58865535
2-(azepan-1-yl)-N-(3-phenylpropyl)pyrimidin-4-amine
CID 112899263
N-[2-(2,4-dichlorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112946018

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-[2-(2,4-dichlorophenyl)ethyl]pyrimidin-4-amine?
The IUPAC name of 2-(azepan-1-yl)-N-[2-(2,4-dichlorophenyl)ethyl]pyrimidin-4-amine (CID 112901497) is 2-(azepan-1-yl)-N-[2-(2,4-dichlorophenyl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 2-(azepan-1-yl)-N-[2-(2,4-dichlorophenyl)ethyl]pyrimidin-4-amine?
The canonical SMILES for 2-(azepan-1-yl)-N-[2-(2,4-dichlorophenyl)ethyl]pyrimidin-4-amine is Clc1ccc(CCNc2ccnc(N3CCCCCC3)n2)c(Cl)c1.
What is the InChIKey of 2-(azepan-1-yl)-N-[2-(2,4-dichlorophenyl)ethyl]pyrimidin-4-amine?
The InChIKey is WVAZBWRJXQZSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N4/c19-15-6-5-14(16(20)13-15)7-9-21-17-8-10-22-18(23-17)24-11-3-1-2-4-12-24/h5-6,8,10,13H,1-4,7,9,11-12H2,(H,21,22,23).
What are the key properties of 2-(azepan-1-yl)-N-[2-(2,4-dichlorophenyl)ethyl]pyrimidin-4-amine?
2-(azepan-1-yl)-N-[2-(2,4-dichlorophenyl)ethyl]pyrimidin-4-amine has a molecular weight of 365.31 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-[2-(2,4-dichlorophenyl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 112901497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).