3-propan-2-yl-1-(pyrimidin-2-ylmethyl)-1,4-diazepane

C13H22N4 — CID 64856484

IUPAC3-propan-2-yl-1-(pyrimidin-2-ylmethyl)-1,4-diazepane
SMILESCC(C)C1CN(Cc2ncccn2)CCCN1
InChIInChI=1S/C13H22N4/c1-11(2)12-9-17(8-4-7-14-12)10-13-15-5-3-6-16-13/h3,5-6,11-12,14H,4,7-10H2,1-2H3
InChIKeyDOSOOHNAEAENNY-UHFFFAOYSA-N
MW234.35 g/mol
LogP1.30
Rot. Bonds3

About 3-propan-2-yl-1-(pyrimidin-2-ylmethyl)-1,4-diazepane

3-propan-2-yl-1-(pyrimidin-2-ylmethyl)-1,4-diazepane (PubChem CID 64856484) has the molecular formula C13H22N4 and a molecular weight of 234.35 g/mol. Its IUPAC name is 3-propan-2-yl-1-(pyrimidin-2-ylmethyl)-1,4-diazepane.

Molecular Properties

Compound Name3-propan-2-yl-1-(pyrimidin-2-ylmethyl)-1,4-diazepane
PubChem CID64856484
Molecular FormulaC13H22N4
Molecular Weight234.35 g/mol
Exact Mass234.18
IUPAC Name3-propan-2-yl-1-(pyrimidin-2-ylmethyl)-1,4-diazepane
SMILESCC(C)C1CN(Cc2ncccn2)CCCN1
InChIInChI=1S/C13H22N4/c1-11(2)12-9-17(8-4-7-14-12)10-13-15-5-3-6-16-13/h3,5-6,11-12,14H,4,7-10H2,1-2H3
InChIKeyDOSOOHNAEAENNY-UHFFFAOYSA-N
XLogP1.30
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-propan-2-yl-1-(pyridin-3-ylmethyl)-1,4-diazepane
CID 64858405
2-[(3-propan-2-yl-1,4-diazepan-1-yl)methyl]quinoline
CID 64858401
(3S)-1-ethyl-3-propan-2-yl-1,4-diazepane
CID 94982687
1-ethyl-3-propan-2-yl-1,4-diazepane
CID 64857058
1-[(4-bromophenyl)methyl]-3-propan-2-yl-1,4-diazepane
CID 64857060
5-[(3-propan-2-yl-1,4-diazepan-1-yl)methyl]-1,3-thiazole
CID 112644963
1-[(3-bromo-5-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane
CID 79711387
2-(azetidin-1-ylmethyl)pyrimidine
CID 141298122
2-[[3-(2-methylpropyl)piperazin-1-yl]methyl]pyrimidine
CID 64834432
3-[2-(3-propan-2-yl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole
CID 106409016
1-[(3-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane
CID 64858406
1-(2-phenoxyethyl)-3-propan-2-yl-1,4-diazepane
CID 64856673

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-1-(pyrimidin-2-ylmethyl)-1,4-diazepane?
The IUPAC name of 3-propan-2-yl-1-(pyrimidin-2-ylmethyl)-1,4-diazepane (CID 64856484) is 3-propan-2-yl-1-(pyrimidin-2-ylmethyl)-1,4-diazepane.
What is the SMILES notation for 3-propan-2-yl-1-(pyrimidin-2-ylmethyl)-1,4-diazepane?
The canonical SMILES for 3-propan-2-yl-1-(pyrimidin-2-ylmethyl)-1,4-diazepane is CC(C)C1CN(Cc2ncccn2)CCCN1.
What is the InChIKey of 3-propan-2-yl-1-(pyrimidin-2-ylmethyl)-1,4-diazepane?
The InChIKey is DOSOOHNAEAENNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4/c1-11(2)12-9-17(8-4-7-14-12)10-13-15-5-3-6-16-13/h3,5-6,11-12,14H,4,7-10H2,1-2H3.
What are the key properties of 3-propan-2-yl-1-(pyrimidin-2-ylmethyl)-1,4-diazepane?
3-propan-2-yl-1-(pyrimidin-2-ylmethyl)-1,4-diazepane has a molecular weight of 234.35 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-1-(pyrimidin-2-ylmethyl)-1,4-diazepane is sourced from PubChem (CID 64856484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).