1-(6-fluoropyrimidin-4-yl)-4,4-dimethylazepane

C12H18FN3 — CID 115417100

IUPAC1-(6-fluoropyrimidin-4-yl)-4,4-dimethylazepane
SMILESCC1(C)CCCN(c2cc(F)ncn2)CC1
InChIInChI=1S/C12H18FN3/c1-12(2)4-3-6-16(7-5-12)11-8-10(13)14-9-15-11/h8-9H,3-7H2,1-2H3
InChIKeyUTZRSPBFEJUYQN-UHFFFAOYSA-N
MW223.29 g/mol
LogP2.63
Rot. Bonds1

About 1-(6-fluoropyrimidin-4-yl)-4,4-dimethylazepane

1-(6-fluoropyrimidin-4-yl)-4,4-dimethylazepane (PubChem CID 115417100) has the molecular formula C12H18FN3 and a molecular weight of 223.29 g/mol. Its IUPAC name is 1-(6-fluoropyrimidin-4-yl)-4,4-dimethylazepane.

Molecular Properties

Compound Name1-(6-fluoropyrimidin-4-yl)-4,4-dimethylazepane
PubChem CID115417100
Molecular FormulaC12H18FN3
Molecular Weight223.29 g/mol
Exact Mass223.15
IUPAC Name1-(6-fluoropyrimidin-4-yl)-4,4-dimethylazepane
SMILESCC1(C)CCCN(c2cc(F)ncn2)CC1
InChIInChI=1S/C12H18FN3/c1-12(2)4-3-6-16(7-5-12)11-8-10(13)14-9-15-11/h8-9H,3-7H2,1-2H3
InChIKeyUTZRSPBFEJUYQN-UHFFFAOYSA-N
XLogP2.63
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4,4-dimethyl-1-(6-piperidin-1-ylpyrimidin-4-yl)azepane
CID 133323337
4-(2,2-dimethylpyrrolidin-1-yl)-6-fluoropyrimidine
CID 115416968
6-(4,4-dimethylpiperidin-1-yl)-N-methylpyrimidin-4-amine
CID 80823841
4-fluoro-6-(4-methoxypiperidin-1-yl)pyrimidine
CID 115416496
1-(5-bromo-4-methyl-2-pyridinyl)-4,4-dimethylazepane
CID 114870455
4-fluoro-6-(4-propylpiperidin-1-yl)pyrimidine
CID 115416875
4-fluoro-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine
CID 115416249
4-fluoro-6-[4-(2-methylpropyl)piperazin-1-yl]pyrimidine
CID 115416914
1-(6-piperidin-1-ylpyrimidin-4-yl)azepane
CID 112856077
4-(3-cyclopropylpyrrolidin-1-yl)-6-fluoropyrimidine
CID 130855835
1-[4-(6-fluoropyrimidin-4-yl)piperazin-1-yl]-2-methylpropan-2-ol
CID 115417048
[2-(4,4-dimethylazepan-1-yl)-5-fluoro-3-pyridinyl]methanamine
CID 114035391

Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoropyrimidin-4-yl)-4,4-dimethylazepane?
The IUPAC name of 1-(6-fluoropyrimidin-4-yl)-4,4-dimethylazepane (CID 115417100) is 1-(6-fluoropyrimidin-4-yl)-4,4-dimethylazepane.
What is the SMILES notation for 1-(6-fluoropyrimidin-4-yl)-4,4-dimethylazepane?
The canonical SMILES for 1-(6-fluoropyrimidin-4-yl)-4,4-dimethylazepane is CC1(C)CCCN(c2cc(F)ncn2)CC1.
What is the InChIKey of 1-(6-fluoropyrimidin-4-yl)-4,4-dimethylazepane?
The InChIKey is UTZRSPBFEJUYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3/c1-12(2)4-3-6-16(7-5-12)11-8-10(13)14-9-15-11/h8-9H,3-7H2,1-2H3.
What are the key properties of 1-(6-fluoropyrimidin-4-yl)-4,4-dimethylazepane?
1-(6-fluoropyrimidin-4-yl)-4,4-dimethylazepane has a molecular weight of 223.29 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoropyrimidin-4-yl)-4,4-dimethylazepane is sourced from PubChem (CID 115417100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).