1-[(6-methyl-2-pyridinyl)methyl]-4-pyrimidin-2-yl-1,4-diazepane

C16H21N5 — CID 95811450

IUPAC1-[(6-methyl-2-pyridinyl)methyl]-4-pyrimidin-2-yl-1,4-diazepane
SMILESCc1cccc(CN2CCCN(c3ncccn3)CC2)n1
InChIInChI=1S/C16H21N5/c1-14-5-2-6-15(19-14)13-20-9-4-10-21(12-11-20)16-17-7-3-8-18-16/h2-3,5-8H,4,9-13H2,1H3
InChIKeyKNMZCUZUQIWAIR-UHFFFAOYSA-N
MW283.38 g/mol
LogP1.89
Rot. Bonds3

About 1-[(6-methyl-2-pyridinyl)methyl]-4-pyrimidin-2-yl-1,4-diazepane

1-[(6-methyl-2-pyridinyl)methyl]-4-pyrimidin-2-yl-1,4-diazepane (PubChem CID 95811450) has the molecular formula C16H21N5 and a molecular weight of 283.38 g/mol. Its IUPAC name is 1-[(6-methyl-2-pyridinyl)methyl]-4-pyrimidin-2-yl-1,4-diazepane.

Molecular Properties

Compound Name1-[(6-methyl-2-pyridinyl)methyl]-4-pyrimidin-2-yl-1,4-diazepane
PubChem CID95811450
Molecular FormulaC16H21N5
Molecular Weight283.38 g/mol
Exact Mass283.18
IUPAC Name1-[(6-methyl-2-pyridinyl)methyl]-4-pyrimidin-2-yl-1,4-diazepane
SMILESCc1cccc(CN2CCCN(c3ncccn3)CC2)n1
InChIInChI=1S/C16H21N5/c1-14-5-2-6-15(19-14)13-20-9-4-10-21(12-11-20)16-17-7-3-8-18-16/h2-3,5-8H,4,9-13H2,1H3
InChIKeyKNMZCUZUQIWAIR-UHFFFAOYSA-N
XLogP1.89
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(6-methyl-2-pyridinyl)methyl]-9-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane
CID 97393864
8-[(6-methyl-2-pyridinyl)methyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane
CID 97449503
1-[(6-methyl-2-pyridinyl)methyl]-4-[(3-methylthiophen-2-yl)methyl]-1,4-diazepane
CID 3867256
4-[4-[2-(6-methyl-2-pyridinyl)ethyl]piperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine
CID 171334066
2-methyl-5-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,3,4-thiadiazole
CID 118773241
1-[(6-methyl-2-pyridinyl)methyl]piperidin-4-one
CID 62307525
N-methyl-N-[1-[(6-methyl-2-pyridinyl)methyl]piperidin-3-yl]-2-morpholin-4-ylpyrimidin-4-amine
CID 172903124
5-(2-methylpropyl)-3-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,2-oxazole
CID 29182505
7-[(6-methyl-2-pyridinyl)methyl]-2-(pyrrolidin-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine
CID 97467363
2-[4-[(1-methyl-2-phenylimidazol-4-yl)methyl]piperazin-1-yl]pyrimidine
CID 10308727
1-[(5-propylfuran-2-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane
CID 77079403
[2-[[4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]phenyl]methanol
CID 46982833

Frequently Asked Questions

What is the IUPAC name of 1-[(6-methyl-2-pyridinyl)methyl]-4-pyrimidin-2-yl-1,4-diazepane?
The IUPAC name of 1-[(6-methyl-2-pyridinyl)methyl]-4-pyrimidin-2-yl-1,4-diazepane (CID 95811450) is 1-[(6-methyl-2-pyridinyl)methyl]-4-pyrimidin-2-yl-1,4-diazepane.
What is the SMILES notation for 1-[(6-methyl-2-pyridinyl)methyl]-4-pyrimidin-2-yl-1,4-diazepane?
The canonical SMILES for 1-[(6-methyl-2-pyridinyl)methyl]-4-pyrimidin-2-yl-1,4-diazepane is Cc1cccc(CN2CCCN(c3ncccn3)CC2)n1.
What is the InChIKey of 1-[(6-methyl-2-pyridinyl)methyl]-4-pyrimidin-2-yl-1,4-diazepane?
The InChIKey is KNMZCUZUQIWAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5/c1-14-5-2-6-15(19-14)13-20-9-4-10-21(12-11-20)16-17-7-3-8-18-16/h2-3,5-8H,4,9-13H2,1H3.
What are the key properties of 1-[(6-methyl-2-pyridinyl)methyl]-4-pyrimidin-2-yl-1,4-diazepane?
1-[(6-methyl-2-pyridinyl)methyl]-4-pyrimidin-2-yl-1,4-diazepane has a molecular weight of 283.38 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methyl-2-pyridinyl)methyl]-4-pyrimidin-2-yl-1,4-diazepane is sourced from PubChem (CID 95811450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).