1-(4-fluorophenyl)-4-(pyrimidin-2-ylmethyl)-1,4-diazepane

C16H19FN4 — CID 171388409

IUPAC1-(4-fluorophenyl)-4-(pyrimidin-2-ylmethyl)-1,4-diazepane
SMILESFc1ccc(N2CCCN(Cc3ncccn3)CC2)cc1
InChIInChI=1S/C16H19FN4/c17-14-3-5-15(6-4-14)21-10-2-9-20(11-12-21)13-16-18-7-1-8-19-16/h1,3-8H,2,9-13H2
InChIKeyMITJZQXIMFLJTI-UHFFFAOYSA-N
MW286.35 g/mol
LogP2.33
Rot. Bonds3

About 1-(4-fluorophenyl)-4-(pyrimidin-2-ylmethyl)-1,4-diazepane

1-(4-fluorophenyl)-4-(pyrimidin-2-ylmethyl)-1,4-diazepane (PubChem CID 171388409) has the molecular formula C16H19FN4 and a molecular weight of 286.35 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-(pyrimidin-2-ylmethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-(pyrimidin-2-ylmethyl)-1,4-diazepane
PubChem CID171388409
Molecular FormulaC16H19FN4
Molecular Weight286.35 g/mol
Exact Mass286.16
IUPAC Name1-(4-fluorophenyl)-4-(pyrimidin-2-ylmethyl)-1,4-diazepane
SMILESFc1ccc(N2CCCN(Cc3ncccn3)CC2)cc1
InChIInChI=1S/C16H19FN4/c17-14-3-5-15(6-4-14)21-10-2-9-20(11-12-21)13-16-18-7-1-8-19-16/h1,3-8H,2,9-13H2
InChIKeyMITJZQXIMFLJTI-UHFFFAOYSA-N
XLogP2.33
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluorophenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane
CID 87015648
2-(azetidin-1-ylmethyl)pyrimidine
CID 141298122
5-[4-(pyrimidin-2-ylmethyl)piperazin-1-yl]pyridin-2-amine
CID 62698240
2-benzyl-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole
CID 86879117
1-[(6-ethoxy-3-pyridinyl)methyl]-4-(4-fluorophenyl)-1,4-diazepane
CID 77092564
2-[4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]phenyl]ethanamine;dihydrochloride
CID 154892833
1-(4-fluorophenyl)-4-(3-pyridin-3-ylpropyl)-1,4-diazepane
CID 171906407
2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]pyrimidine
CID 171909306
4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide
CID 133313578
1-(4-benzylpiperazin-1-yl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone
CID 87015706
1-benzyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperazine
CID 171911015
1-[(3,5-dimethylphenyl)methyl]-4-(4-fluorophenyl)piperazine
CID 174368347

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-(pyrimidin-2-ylmethyl)-1,4-diazepane?
The IUPAC name of 1-(4-fluorophenyl)-4-(pyrimidin-2-ylmethyl)-1,4-diazepane (CID 171388409) is 1-(4-fluorophenyl)-4-(pyrimidin-2-ylmethyl)-1,4-diazepane.
What is the SMILES notation for 1-(4-fluorophenyl)-4-(pyrimidin-2-ylmethyl)-1,4-diazepane?
The canonical SMILES for 1-(4-fluorophenyl)-4-(pyrimidin-2-ylmethyl)-1,4-diazepane is Fc1ccc(N2CCCN(Cc3ncccn3)CC2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-(pyrimidin-2-ylmethyl)-1,4-diazepane?
The InChIKey is MITJZQXIMFLJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4/c17-14-3-5-15(6-4-14)21-10-2-9-20(11-12-21)13-16-18-7-1-8-19-16/h1,3-8H,2,9-13H2.
What are the key properties of 1-(4-fluorophenyl)-4-(pyrimidin-2-ylmethyl)-1,4-diazepane?
1-(4-fluorophenyl)-4-(pyrimidin-2-ylmethyl)-1,4-diazepane has a molecular weight of 286.35 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-(pyrimidin-2-ylmethyl)-1,4-diazepane is sourced from PubChem (CID 171388409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).