1-methyl-4-pyrimidin-2-yl-1,4-diazepane;dihydrochloride

C10H18Cl2N4 — CID 122160375

IUPAC1-methyl-4-pyrimidin-2-yl-1,4-diazepane;dihydrochloride
SMILESCN1CCCN(c2ncccn2)CC1.Cl.Cl
InChIInChI=1S/C10H16N4.2ClH/c1-13-6-3-7-14(9-8-13)10-11-4-2-5-12-10;;/h2,4-5H,3,6-9H2,1H3;2*1H
InChIKeyMSGIXXCQWKATNY-UHFFFAOYSA-N
MW265.19 g/mol
LogP1.46
Rot. Bonds1

About 1-methyl-4-pyrimidin-2-yl-1,4-diazepane;dihydrochloride

1-methyl-4-pyrimidin-2-yl-1,4-diazepane;dihydrochloride (PubChem CID 122160375) has the molecular formula C10H18Cl2N4 and a molecular weight of 265.19 g/mol. Its IUPAC name is 1-methyl-4-pyrimidin-2-yl-1,4-diazepane;dihydrochloride.

Molecular Properties

Compound Name1-methyl-4-pyrimidin-2-yl-1,4-diazepane;dihydrochloride
PubChem CID122160375
Molecular FormulaC10H18Cl2N4
Molecular Weight265.19 g/mol
Exact Mass264.09
IUPAC Name1-methyl-4-pyrimidin-2-yl-1,4-diazepane;dihydrochloride
SMILESCN1CCCN(c2ncccn2)CC1.Cl.Cl
InChIInChI=1S/C10H16N4.2ClH/c1-13-6-3-7-14(9-8-13)10-11-4-2-5-12-10;;/h2,4-5H,3,6-9H2,1H3;2*1H
InChIKeyMSGIXXCQWKATNY-UHFFFAOYSA-N
XLogP1.46
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.19
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;2-(4-methylpiperazin-1-yl)pyrimidine
CID 143004762
1-methyl-4-pyridin-2-yl-1,4-diazepane
CID 11790022
2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-amine
CID 28744763
5-methyl-2-(4-methylpiperazin-1-yl)pyrimidine;dihydrochloride
CID 171333757
butane;4-(4-methylpiperazin-1-yl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine
CID 171070118
1-methylsulfonyl-4-pyrimidin-2-yl-1,4-diazepane
CID 30397162
4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine;dihydrochloride
CID 22152276
2-(4-methylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 108995384
2-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrimidine
CID 102273193
3-(4-methylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 110854951
3-[(3R)-1-methylpiperidin-3-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one
CID 97189893
3-(1-methylpiperidin-3-yl)-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-1-one
CID 72852191

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-pyrimidin-2-yl-1,4-diazepane;dihydrochloride?
The IUPAC name of 1-methyl-4-pyrimidin-2-yl-1,4-diazepane;dihydrochloride (CID 122160375) is 1-methyl-4-pyrimidin-2-yl-1,4-diazepane;dihydrochloride.
What is the SMILES notation for 1-methyl-4-pyrimidin-2-yl-1,4-diazepane;dihydrochloride?
The canonical SMILES for 1-methyl-4-pyrimidin-2-yl-1,4-diazepane;dihydrochloride is CN1CCCN(c2ncccn2)CC1.Cl.Cl.
What is the InChIKey of 1-methyl-4-pyrimidin-2-yl-1,4-diazepane;dihydrochloride?
The InChIKey is MSGIXXCQWKATNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4.2ClH/c1-13-6-3-7-14(9-8-13)10-11-4-2-5-12-10;;/h2,4-5H,3,6-9H2,1H3;2*1H.
What are the key properties of 1-methyl-4-pyrimidin-2-yl-1,4-diazepane;dihydrochloride?
1-methyl-4-pyrimidin-2-yl-1,4-diazepane;dihydrochloride has a molecular weight of 265.19 g/mol, XLogP of 1.46, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-pyrimidin-2-yl-1,4-diazepane;dihydrochloride is sourced from PubChem (CID 122160375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).