2-[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]benzonitrile

C17H19N5O — CID 56815321

IUPAC2-[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]benzonitrile
SMILESCOc1ccnc(N2CCCN(c3ccccc3C#N)CC2)n1
InChIInChI=1S/C17H19N5O/c1-23-16-7-8-19-17(20-16)22-10-4-9-21(11-12-22)15-6-3-2-5-14(15)13-18/h2-3,5-8H,4,9-12H2,1H3
InChIKeyQRVGTENSSCCHFW-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.07
Rot. Bonds3

About 2-[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]benzonitrile

2-[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]benzonitrile (PubChem CID 56815321) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]benzonitrile
PubChem CID56815321
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC Name2-[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]benzonitrile
SMILESCOc1ccnc(N2CCCN(c3ccccc3C#N)CC2)n1
InChIInChI=1S/C17H19N5O/c1-23-16-7-8-19-17(20-16)22-10-4-9-21(11-12-22)15-6-3-2-5-14(15)13-18/h2-3,5-8H,4,9-12H2,1H3
InChIKeyQRVGTENSSCCHFW-UHFFFAOYSA-N
XLogP2.07
TPSA65.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-2-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]benzonitrile
CID 133285999
2-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]benzonitrile;hydrochloride
CID 10269857
2-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidine-4-carbonitrile
CID 163343712
[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-phenylmethanethione;hydrochloride
CID 22617971
2-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-4-methoxypyrimidine
CID 71977837
1-[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 133282780
4-methoxy-2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]pyrimidine
CID 133314057
2-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile
CID 171334402
4-methoxy-2-[4-(2-phenylethyl)piperazin-1-yl]pyrimidine
CID 154829857
4-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-6-methyl-2-pyrrolidin-1-ylpyrimidine
CID 154575579
3-[4-[4-(dimethylamino)pyrimidin-2-yl]piperazin-1-yl]pyridine-4-carbonitrile
CID 155800157
4-methoxy-2-[4-(1-pyridin-2-ylethyl)piperazin-1-yl]pyrimidine
CID 146125070

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 2-[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]benzonitrile (CID 56815321) is 2-[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 2-[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]benzonitrile is COc1ccnc(N2CCCN(c3ccccc3C#N)CC2)n1.
What is the InChIKey of 2-[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is QRVGTENSSCCHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O/c1-23-16-7-8-19-17(20-16)22-10-4-9-21(11-12-22)15-6-3-2-5-14(15)13-18/h2-3,5-8H,4,9-12H2,1H3.
What are the key properties of 2-[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]benzonitrile?
2-[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 309.37 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 56815321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).