1-(2,5-dichloropyrimidin-4-yl)-4-methyl-1,4-diazepane

C10H14Cl2N4 — CID 79632687

IUPAC1-(2,5-dichloropyrimidin-4-yl)-4-methyl-1,4-diazepane
SMILESCN1CCCN(c2nc(Cl)ncc2Cl)CC1
InChIInChI=1S/C10H14Cl2N4/c1-15-3-2-4-16(6-5-15)9-8(11)7-13-10(12)14-9/h7H,2-6H2,1H3
InChIKeyLOQPARJHYOZZFP-UHFFFAOYSA-N
MW261.16 g/mol
LogP1.93
Rot. Bonds1

About 1-(2,5-dichloropyrimidin-4-yl)-4-methyl-1,4-diazepane

1-(2,5-dichloropyrimidin-4-yl)-4-methyl-1,4-diazepane (PubChem CID 79632687) has the molecular formula C10H14Cl2N4 and a molecular weight of 261.16 g/mol. Its IUPAC name is 1-(2,5-dichloropyrimidin-4-yl)-4-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2,5-dichloropyrimidin-4-yl)-4-methyl-1,4-diazepane
PubChem CID79632687
Molecular FormulaC10H14Cl2N4
Molecular Weight261.16 g/mol
Exact Mass260.06
IUPAC Name1-(2,5-dichloropyrimidin-4-yl)-4-methyl-1,4-diazepane
SMILESCN1CCCN(c2nc(Cl)ncc2Cl)CC1
InChIInChI=1S/C10H14Cl2N4/c1-15-3-2-4-16(6-5-15)9-8(11)7-13-10(12)14-9/h7H,2-6H2,1H3
InChIKeyLOQPARJHYOZZFP-UHFFFAOYSA-N
XLogP1.93
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.16
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Chloro-5-fluoro-4-(4-methylpiperazin-1-yl)pyrimidine
CID 1714310
5-Chloropyrimidine-2,4-diamine
CID 12580432
2,5-dichloro-N-methylpyrimidin-4-amine
CID 18981247
1-(5-Chloropyrimidin-2-yl)methanamine hydrochloride
CID 75531030
5-Chloro-2-(piperazin-1-yl)pyrimidine dihydrochloride
CID 86277751
5-Chloro-1-methylpyrimidin-1-ium
CID 172444422
5-Chloro-2-methylpyrimidine
CID 295765
5-Chloro-2-dimethylaminopyrimidine
CID 593768
2-Tert-butyl-5-chloropyrimidine
CID 14641437
5-Chloropyrimidin-4-amine
CID 22640050
5-Chloro-2-methylpyrimidin-4-amine
CID 22732409
2,5-Dichloro-4-piperidin-1-ylpyrimidine
CID 58539245

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichloropyrimidin-4-yl)-4-methyl-1,4-diazepane?
The IUPAC name of 1-(2,5-dichloropyrimidin-4-yl)-4-methyl-1,4-diazepane (CID 79632687) is 1-(2,5-dichloropyrimidin-4-yl)-4-methyl-1,4-diazepane.
What is the SMILES notation for 1-(2,5-dichloropyrimidin-4-yl)-4-methyl-1,4-diazepane?
The canonical SMILES for 1-(2,5-dichloropyrimidin-4-yl)-4-methyl-1,4-diazepane is CN1CCCN(c2nc(Cl)ncc2Cl)CC1.
What is the InChIKey of 1-(2,5-dichloropyrimidin-4-yl)-4-methyl-1,4-diazepane?
The InChIKey is LOQPARJHYOZZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14Cl2N4/c1-15-3-2-4-16(6-5-15)9-8(11)7-13-10(12)14-9/h7H,2-6H2,1H3.
What are the key properties of 1-(2,5-dichloropyrimidin-4-yl)-4-methyl-1,4-diazepane?
1-(2,5-dichloropyrimidin-4-yl)-4-methyl-1,4-diazepane has a molecular weight of 261.16 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichloropyrimidin-4-yl)-4-methyl-1,4-diazepane is sourced from PubChem (CID 79632687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).