1-(4,6-dimethylpyrimidin-2-yl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane

C18H23FN4 — CID 78845397

IUPAC1-(4,6-dimethylpyrimidin-2-yl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane
SMILESCc1cc(C)nc(N2CCCN(Cc3ccc(F)cc3)CC2)n1
InChIInChI=1S/C18H23FN4/c1-14-12-15(2)21-18(20-14)23-9-3-8-22(10-11-23)13-16-4-6-17(19)7-5-16/h4-7,12H,3,8-11,13H2,1-2H3
InChIKeyVXCWVMSLIMAYJE-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.94
Rot. Bonds3

About 1-(4,6-dimethylpyrimidin-2-yl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane

1-(4,6-dimethylpyrimidin-2-yl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane (PubChem CID 78845397) has the molecular formula C18H23FN4 and a molecular weight of 314.41 g/mol. Its IUPAC name is 1-(4,6-dimethylpyrimidin-2-yl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-(4,6-dimethylpyrimidin-2-yl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane
PubChem CID78845397
Molecular FormulaC18H23FN4
Molecular Weight314.41 g/mol
Exact Mass314.19
IUPAC Name1-(4,6-dimethylpyrimidin-2-yl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane
SMILESCc1cc(C)nc(N2CCCN(Cc3ccc(F)cc3)CC2)n1
InChIInChI=1S/C18H23FN4/c1-14-12-15(2)21-18(20-14)23-9-3-8-22(10-11-23)13-16-4-6-17(19)7-5-16/h4-7,12H,3,8-11,13H2,1-2H3
InChIKeyVXCWVMSLIMAYJE-UHFFFAOYSA-N
XLogP2.94
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane (CID 78845397) is 1-(4,6-dimethylpyrimidin-2-yl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-(4,6-dimethylpyrimidin-2-yl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-(4,6-dimethylpyrimidin-2-yl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane is Cc1cc(C)nc(N2CCCN(Cc3ccc(F)cc3)CC2)n1.
What is the InChIKey of 1-(4,6-dimethylpyrimidin-2-yl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane?
The InChIKey is VXCWVMSLIMAYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4/c1-14-12-15(2)21-18(20-14)23-9-3-8-22(10-11-23)13-16-4-6-17(19)7-5-16/h4-7,12H,3,8-11,13H2,1-2H3.
What are the key properties of 1-(4,6-dimethylpyrimidin-2-yl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane?
1-(4,6-dimethylpyrimidin-2-yl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane has a molecular weight of 314.41 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethylpyrimidin-2-yl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 78845397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).