1-[4-(3-fluorophenyl)pyrimidin-2-yl]-1,4-diazepane

C15H17FN4 — CID 103279542

IUPAC1-[4-(3-fluorophenyl)pyrimidin-2-yl]-1,4-diazepane
SMILESFc1cccc(-c2ccnc(N3CCCNCC3)n2)c1
InChIInChI=1S/C15H17FN4/c16-13-4-1-3-12(11-13)14-5-7-18-15(19-14)20-9-2-6-17-8-10-20/h1,3-5,7,11,17H,2,6,8-10H2
InChIKeyXNRPUWYKGVIEAR-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.08
Rot. Bonds2

About 1-[4-(3-fluorophenyl)pyrimidin-2-yl]-1,4-diazepane

1-[4-(3-fluorophenyl)pyrimidin-2-yl]-1,4-diazepane (PubChem CID 103279542) has the molecular formula C15H17FN4 and a molecular weight of 272.33 g/mol. Its IUPAC name is 1-[4-(3-fluorophenyl)pyrimidin-2-yl]-1,4-diazepane.

Molecular Properties

Compound Name1-[4-(3-fluorophenyl)pyrimidin-2-yl]-1,4-diazepane
PubChem CID103279542
Molecular FormulaC15H17FN4
Molecular Weight272.33 g/mol
Exact Mass272.14
IUPAC Name1-[4-(3-fluorophenyl)pyrimidin-2-yl]-1,4-diazepane
SMILESFc1cccc(-c2ccnc(N3CCCNCC3)n2)c1
InChIInChI=1S/C15H17FN4/c16-13-4-1-3-12(11-13)14-5-7-18-15(19-14)20-9-2-6-17-8-10-20/h1,3-5,7,11,17H,2,6,8-10H2
InChIKeyXNRPUWYKGVIEAR-UHFFFAOYSA-N
XLogP2.08
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-(3-fluorophenyl)pyrimidin-2-yl]-1,4-diazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2,6-difluorophenyl)-2-piperazin-1-ylpyrimidine
CID 68575451
4-(4-fluoro-3-methylphenyl)-2-piperazin-1-ylpyrimidine
CID 96668438
4-(3-bromo-4-fluorophenyl)-2-piperazin-1-ylpyrimidine
CID 103278364
2-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]phenol
CID 136967152
4-piperazin-1-yl-2-piperidin-1-ylpyrimidine
CID 83724540
2-(1,4-diazepan-1-yl)-N,N-dimethylpyrimidin-4-amine
CID 121204943
1-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-1,4-diazepane
CID 58199912
1-[5-(3-fluorophenyl)-1,2,4-triazin-3-yl]azepane
CID 25373449
N,N-dimethyl-4-(2-piperazin-1-ylpyrimidin-4-yl)aniline
CID 103278373
2,4-di(piperazin-1-yl)pyrimidine
CID 6610945
1-[3-(3-fluorophenyl)phenyl]piperazine
CID 82088997
4-(2,4-dichlorophenyl)-2-piperazin-1-ylpyrimidine
CID 103278321

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-fluorophenyl)pyrimidin-2-yl]-1,4-diazepane?
The IUPAC name of 1-[4-(3-fluorophenyl)pyrimidin-2-yl]-1,4-diazepane (CID 103279542) is 1-[4-(3-fluorophenyl)pyrimidin-2-yl]-1,4-diazepane.
What is the SMILES notation for 1-[4-(3-fluorophenyl)pyrimidin-2-yl]-1,4-diazepane?
The canonical SMILES for 1-[4-(3-fluorophenyl)pyrimidin-2-yl]-1,4-diazepane is Fc1cccc(-c2ccnc(N3CCCNCC3)n2)c1.
What is the InChIKey of 1-[4-(3-fluorophenyl)pyrimidin-2-yl]-1,4-diazepane?
The InChIKey is XNRPUWYKGVIEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4/c16-13-4-1-3-12(11-13)14-5-7-18-15(19-14)20-9-2-6-17-8-10-20/h1,3-5,7,11,17H,2,6,8-10H2.
What are the key properties of 1-[4-(3-fluorophenyl)pyrimidin-2-yl]-1,4-diazepane?
1-[4-(3-fluorophenyl)pyrimidin-2-yl]-1,4-diazepane has a molecular weight of 272.33 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-fluorophenyl)pyrimidin-2-yl]-1,4-diazepane is sourced from PubChem (CID 103279542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).