1-[5-(2,3-dichlorophenyl)pyrimidin-2-yl]-1,4-diazepane

C15H16Cl2N4 — CID 141432836

IUPAC1-[5-(2,3-dichlorophenyl)pyrimidin-2-yl]-1,4-diazepane
SMILESClc1cccc(-c2cnc(N3CCCNCC3)nc2)c1Cl
InChIInChI=1S/C15H16Cl2N4/c16-13-4-1-3-12(14(13)17)11-9-19-15(20-10-11)21-7-2-5-18-6-8-21/h1,3-4,9-10,18H,2,5-8H2
InChIKeyWXHBFTJQVUINJG-UHFFFAOYSA-N
MW323.23 g/mol
LogP3.25
Rot. Bonds2

About 1-[5-(2,3-dichlorophenyl)pyrimidin-2-yl]-1,4-diazepane

1-[5-(2,3-dichlorophenyl)pyrimidin-2-yl]-1,4-diazepane (PubChem CID 141432836) has the molecular formula C15H16Cl2N4 and a molecular weight of 323.23 g/mol. Its IUPAC name is 1-[5-(2,3-dichlorophenyl)pyrimidin-2-yl]-1,4-diazepane.

Molecular Properties

Compound Name1-[5-(2,3-dichlorophenyl)pyrimidin-2-yl]-1,4-diazepane
PubChem CID141432836
Molecular FormulaC15H16Cl2N4
Molecular Weight323.23 g/mol
Exact Mass322.08
IUPAC Name1-[5-(2,3-dichlorophenyl)pyrimidin-2-yl]-1,4-diazepane
SMILESClc1cccc(-c2cnc(N3CCCNCC3)nc2)c1Cl
InChIInChI=1S/C15H16Cl2N4/c16-13-4-1-3-12(14(13)17)11-9-19-15(20-10-11)21-7-2-5-18-6-8-21/h1,3-4,9-10,18H,2,5-8H2
InChIKeyWXHBFTJQVUINJG-UHFFFAOYSA-N
XLogP3.25
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,4-diazepane
CID 141432814
1-[5-[(2,6-dichlorophenyl)methoxy]pyrimidin-2-yl]-1,4-diazepane
CID 175982328
1-(5-thiophen-2-ylpyrimidin-2-yl)-1,4-diazepane
CID 116976383
5-(2-chlorophenoxy)-2-piperazin-1-ylpyrimidine
CID 117224579
2-(1,4-diazepan-1-yl)-6-phenylthieno[2,3-d]pyrimidine
CID 66803857
5-(2,3-dichlorophenyl)pyrimidin-2-amine
CID 79022346
1-(2-bromo-3-chlorophenyl)-1,4-diazepane
CID 103481679
1-[5-(3-methylphenoxy)pyrimidin-2-yl]-1,4-diazepane
CID 117224594
1-[5-(2,3-dichlorophenyl)sulfanyl-6-methylpyrazin-2-yl]-1,4-diazepane
CID 134182790
5-(4-fluorophenyl)-2-piperazin-1-ylpyrimidine;hydrochloride
CID 135146269
2-[[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]methyl]phenol
CID 117224249
2-[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]oxyphenol
CID 117224602

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,3-dichlorophenyl)pyrimidin-2-yl]-1,4-diazepane?
The IUPAC name of 1-[5-(2,3-dichlorophenyl)pyrimidin-2-yl]-1,4-diazepane (CID 141432836) is 1-[5-(2,3-dichlorophenyl)pyrimidin-2-yl]-1,4-diazepane.
What is the SMILES notation for 1-[5-(2,3-dichlorophenyl)pyrimidin-2-yl]-1,4-diazepane?
The canonical SMILES for 1-[5-(2,3-dichlorophenyl)pyrimidin-2-yl]-1,4-diazepane is Clc1cccc(-c2cnc(N3CCCNCC3)nc2)c1Cl.
What is the InChIKey of 1-[5-(2,3-dichlorophenyl)pyrimidin-2-yl]-1,4-diazepane?
The InChIKey is WXHBFTJQVUINJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N4/c16-13-4-1-3-12(14(13)17)11-9-19-15(20-10-11)21-7-2-5-18-6-8-21/h1,3-4,9-10,18H,2,5-8H2.
What are the key properties of 1-[5-(2,3-dichlorophenyl)pyrimidin-2-yl]-1,4-diazepane?
1-[5-(2,3-dichlorophenyl)pyrimidin-2-yl]-1,4-diazepane has a molecular weight of 323.23 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,3-dichlorophenyl)pyrimidin-2-yl]-1,4-diazepane is sourced from PubChem (CID 141432836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).