1-benzyl-4-(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)-1,4-diazepane

C23H27N5 — CID 56585223

IUPAC1-benzyl-4-(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)-1,4-diazepane
SMILESCc1nc(-c2ccccn2)nc(N2CCCN(Cc3ccccc3)CC2)c1C
InChIInChI=1S/C23H27N5/c1-18-19(2)25-22(21-11-6-7-12-24-21)26-23(18)28-14-8-13-27(15-16-28)17-20-9-4-3-5-10-20/h3-7,9-12H,8,13-17H2,1-2H3
InChIKeyBGCNUPNGUJUETG-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.87
Rot. Bonds4

About 1-benzyl-4-(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)-1,4-diazepane

1-benzyl-4-(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)-1,4-diazepane (PubChem CID 56585223) has the molecular formula C23H27N5 and a molecular weight of 373.50 g/mol. Its IUPAC name is 1-benzyl-4-(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)-1,4-diazepane.

Molecular Properties

Compound Name1-benzyl-4-(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)-1,4-diazepane
PubChem CID56585223
Molecular FormulaC23H27N5
Molecular Weight373.50 g/mol
Exact Mass373.23
IUPAC Name1-benzyl-4-(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)-1,4-diazepane
SMILESCc1nc(-c2ccccn2)nc(N2CCCN(Cc3ccccc3)CC2)c1C
InChIInChI=1S/C23H27N5/c1-18-19(2)25-22(21-11-6-7-12-24-21)26-23(18)28-14-8-13-27(15-16-28)17-20-9-4-3-5-10-20/h3-7,9-12H,8,13-17H2,1-2H3
InChIKeyBGCNUPNGUJUETG-UHFFFAOYSA-N
XLogP3.87
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-5,6-dimethyl-2-pyridin-2-ylpyrimidine
CID 56564094
4-[4-(1-methoxypropan-2-yl)piperazin-1-yl]-5,6-dimethyl-2-pyridin-2-ylpyrimidine
CID 133294526
4-(4-benzyl-1,4-diazepan-1-yl)-2-methyl-5,6,7,8-tetrahydroquinazoline
CID 71858582
4,5-dimethyl-6-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-pyridin-2-ylpyrimidine
CID 56584266
1-benzyl-4-(3-methyl-2-pyridinyl)piperazine
CID 130558033
5-[1-[4-(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole
CID 56584811
1-pyridin-2-yl-4-(pyridin-4-ylmethyl)-1,4-diazepane
CID 95811327
tert-butyl N-[[1-(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 56563715
4-[4-(4-fluorophenoxy)piperidin-1-yl]-5,6-dimethyl-2-pyridin-2-ylpyrimidine
CID 133316063
2-(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 133290746
4-(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)-2-(ethoxymethyl)morpholine
CID 166246196
1-[1-(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)piperidin-4-yl]pyrrolidine-2-carboxamide
CID 133421994

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)-1,4-diazepane?
The IUPAC name of 1-benzyl-4-(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)-1,4-diazepane (CID 56585223) is 1-benzyl-4-(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)-1,4-diazepane.
What is the SMILES notation for 1-benzyl-4-(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)-1,4-diazepane?
The canonical SMILES for 1-benzyl-4-(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)-1,4-diazepane is Cc1nc(-c2ccccn2)nc(N2CCCN(Cc3ccccc3)CC2)c1C.
What is the InChIKey of 1-benzyl-4-(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)-1,4-diazepane?
The InChIKey is BGCNUPNGUJUETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5/c1-18-19(2)25-22(21-11-6-7-12-24-21)26-23(18)28-14-8-13-27(15-16-28)17-20-9-4-3-5-10-20/h3-7,9-12H,8,13-17H2,1-2H3.
What are the key properties of 1-benzyl-4-(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)-1,4-diazepane?
1-benzyl-4-(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)-1,4-diazepane has a molecular weight of 373.50 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)-1,4-diazepane is sourced from PubChem (CID 56585223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).