3-[4-(2-methylpropyl)pyrimidin-2-yl]azepane

C14H23N3 — CID 84697087

IUPAC3-[4-(2-methylpropyl)pyrimidin-2-yl]azepane
SMILESCC(C)Cc1ccnc(C2CCCCNC2)n1
InChIInChI=1S/C14H23N3/c1-11(2)9-13-6-8-16-14(17-13)12-5-3-4-7-15-10-12/h6,8,11-12,15H,3-5,7,9-10H2,1-2H3
InChIKeyBQBDDNAYPUHUIU-UHFFFAOYSA-N
MW233.36 g/mol
LogP2.53
Rot. Bonds3

About 3-[4-(2-methylpropyl)pyrimidin-2-yl]azepane

3-[4-(2-methylpropyl)pyrimidin-2-yl]azepane (PubChem CID 84697087) has the molecular formula C14H23N3 and a molecular weight of 233.36 g/mol. Its IUPAC name is 3-[4-(2-methylpropyl)pyrimidin-2-yl]azepane.

Molecular Properties

Compound Name3-[4-(2-methylpropyl)pyrimidin-2-yl]azepane
PubChem CID84697087
Molecular FormulaC14H23N3
Molecular Weight233.36 g/mol
Exact Mass233.19
IUPAC Name3-[4-(2-methylpropyl)pyrimidin-2-yl]azepane
SMILESCC(C)Cc1ccnc(C2CCCCNC2)n1
InChIInChI=1S/C14H23N3/c1-11(2)9-13-6-8-16-14(17-13)12-5-3-4-7-15-10-12/h6,8,11-12,15H,3-5,7,9-10H2,1-2H3
InChIKeyBQBDDNAYPUHUIU-UHFFFAOYSA-N
XLogP2.53
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(azetidin-3-yl)-4-(2-methylpropyl)pyrimidine
CID 84663586
3-[4-(2-methylpropyl)pyrimidin-2-yl]cyclobutan-1-amine
CID 116899145
2-(2-methylpropyl)-7-piperidin-3-ylpyrazolo[1,5-a]pyrimidine
CID 103316447
2-cyclododecyl-4-ethylpyrimidine
CID 134492338
1-[2-(3-methylcyclohexyl)pyrimidin-4-yl]propan-2-amine
CID 62746094
2-[(3R)-piperidin-3-yl]pyrimidine
CID 86328129
4-(5-methylfuran-2-yl)-2-piperidin-3-ylpyrimidine
CID 116898890
1-(2-cyclohexylpyrimidin-4-yl)-N-methylmethanamine
CID 62747376
2-propan-2-yl-4-(pyrrolidin-3-ylmethyl)pyrimidine
CID 83857559
1-(2-cyclobutylpyrimidin-4-yl)-N-methylmethanamine
CID 64985841
2-(2-methylpropyl)-4-piperidin-3-yl-1,3-oxazole
CID 105462141
3-[(4-ethylpyrimidin-2-yl)methyl]azepane
CID 84685076

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylpropyl)pyrimidin-2-yl]azepane?
The IUPAC name of 3-[4-(2-methylpropyl)pyrimidin-2-yl]azepane (CID 84697087) is 3-[4-(2-methylpropyl)pyrimidin-2-yl]azepane.
What is the SMILES notation for 3-[4-(2-methylpropyl)pyrimidin-2-yl]azepane?
The canonical SMILES for 3-[4-(2-methylpropyl)pyrimidin-2-yl]azepane is CC(C)Cc1ccnc(C2CCCCNC2)n1.
What is the InChIKey of 3-[4-(2-methylpropyl)pyrimidin-2-yl]azepane?
The InChIKey is BQBDDNAYPUHUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3/c1-11(2)9-13-6-8-16-14(17-13)12-5-3-4-7-15-10-12/h6,8,11-12,15H,3-5,7,9-10H2,1-2H3.
What are the key properties of 3-[4-(2-methylpropyl)pyrimidin-2-yl]azepane?
3-[4-(2-methylpropyl)pyrimidin-2-yl]azepane has a molecular weight of 233.36 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylpropyl)pyrimidin-2-yl]azepane is sourced from PubChem (CID 84697087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).