2-[4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]pyrimidine-4-carbonitrile

C16H18FN7 — CID 155798340

IUPAC2-[4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]pyrimidine-4-carbonitrile
SMILESCCc1ncnc(N2CCCN(c3nccc(C#N)n3)CC2)c1F
InChIInChI=1S/C16H18FN7/c1-2-13-14(17)15(21-11-20-13)23-6-3-7-24(9-8-23)16-19-5-4-12(10-18)22-16/h4-5,11H,2-3,6-9H2,1H3
InChIKeyUEHUJNGCDJLJCL-UHFFFAOYSA-N
MW327.37 g/mol
LogP1.56
Rot. Bonds3

About 2-[4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]pyrimidine-4-carbonitrile

2-[4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]pyrimidine-4-carbonitrile (PubChem CID 155798340) has the molecular formula C16H18FN7 and a molecular weight of 327.37 g/mol. Its IUPAC name is 2-[4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]pyrimidine-4-carbonitrile
PubChem CID155798340
Molecular FormulaC16H18FN7
Molecular Weight327.37 g/mol
Exact Mass327.16
IUPAC Name2-[4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]pyrimidine-4-carbonitrile
SMILESCCc1ncnc(N2CCCN(c3nccc(C#N)n3)CC2)c1F
InChIInChI=1S/C16H18FN7/c1-2-13-14(17)15(21-11-20-13)23-6-3-7-24(9-8-23)16-19-5-4-12(10-18)22-16/h4-5,11H,2-3,6-9H2,1H3
InChIKeyUEHUJNGCDJLJCL-UHFFFAOYSA-N
XLogP1.56
TPSA81.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonitrile
CID 107543268
2-(3,3-diethylpyrrolidin-1-yl)pyrimidine-4-carbonitrile
CID 107544838
2-[4-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]pyrimidine-4-carbonitrile
CID 155798318
2-[4-[9-(2-methoxyethyl)purin-6-yl]piperazin-1-yl]pyrimidine-4-carbonitrile
CID 155798977
2-[4-(2-fluoro-4-pyridinyl)piperazin-1-yl]pyrimidine-4-carbonitrile
CID 171999793
2-[3-(fluoromethyl)piperidin-1-yl]pyrimidine-4-carbonitrile
CID 155941665
4-ethyl-5-fluoro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine
CID 155974017
1-(6-ethyl-5-fluoropyrimidin-4-yl)piperidin-4-one
CID 106832557
2-[4-(methylaminomethyl)piperidin-1-yl]pyrimidine-4-carbonitrile
CID 107552490
2-(4-ethoxypiperidin-1-yl)pyrimidine-4-carbonitrile
CID 107543802
1-[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]-2-methylpropan-2-ol
CID 103880054
4-(4-cyclohexylpiperazin-1-yl)-6-ethyl-5-fluoropyrimidine
CID 133420970

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]pyrimidine-4-carbonitrile?
The IUPAC name of 2-[4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]pyrimidine-4-carbonitrile (CID 155798340) is 2-[4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]pyrimidine-4-carbonitrile?
The canonical SMILES for 2-[4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]pyrimidine-4-carbonitrile is CCc1ncnc(N2CCCN(c3nccc(C#N)n3)CC2)c1F.
What is the InChIKey of 2-[4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]pyrimidine-4-carbonitrile?
The InChIKey is UEHUJNGCDJLJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN7/c1-2-13-14(17)15(21-11-20-13)23-6-3-7-24(9-8-23)16-19-5-4-12(10-18)22-16/h4-5,11H,2-3,6-9H2,1H3.
What are the key properties of 2-[4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]pyrimidine-4-carbonitrile?
2-[4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]pyrimidine-4-carbonitrile has a molecular weight of 327.37 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]pyrimidine-4-carbonitrile is sourced from PubChem (CID 155798340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).