4-(azepan-1-yl)-N-[1-(3,7-dimethyloct-6-enyl)azetidin-3-yl]pyrimidin-2-amine

C23H39N5 — CID 66904740

IUPAC4-(azepan-1-yl)-N-[1-(3,7-dimethyloct-6-enyl)azetidin-3-yl]pyrimidin-2-amine
SMILESCC(C)=CCCC(C)CCN1CC(Nc2nccc(N3CCCCCC3)n2)C1
InChIInChI=1S/C23H39N5/c1-19(2)9-8-10-20(3)12-16-27-17-21(18-27)25-23-24-13-11-22(26-23)28-14-6-4-5-7-15-28/h9,11,13,20-21H,4-8,10,12,14-18H2,1-3H3,(H,24,25,26)
InChIKeyILSHZMWQCIVWSK-UHFFFAOYSA-N
MW385.60 g/mol
LogP4.73
Rot. Bonds9

About 4-(azepan-1-yl)-N-[1-(3,7-dimethyloct-6-enyl)azetidin-3-yl]pyrimidin-2-amine

4-(azepan-1-yl)-N-[1-(3,7-dimethyloct-6-enyl)azetidin-3-yl]pyrimidin-2-amine (PubChem CID 66904740) has the molecular formula C23H39N5 and a molecular weight of 385.60 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[1-(3,7-dimethyloct-6-enyl)azetidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-[1-(3,7-dimethyloct-6-enyl)azetidin-3-yl]pyrimidin-2-amine
PubChem CID66904740
Molecular FormulaC23H39N5
Molecular Weight385.60 g/mol
Exact Mass385.32
IUPAC Name4-(azepan-1-yl)-N-[1-(3,7-dimethyloct-6-enyl)azetidin-3-yl]pyrimidin-2-amine
SMILESCC(C)=CCCC(C)CCN1CC(Nc2nccc(N3CCCCCC3)n2)C1
InChIInChI=1S/C23H39N5/c1-19(2)9-8-10-20(3)12-16-27-17-21(18-27)25-23-24-13-11-22(26-23)28-14-6-4-5-7-15-28/h9,11,13,20-21H,4-8,10,12,14-18H2,1-3H3,(H,24,25,26)
InChIKeyILSHZMWQCIVWSK-UHFFFAOYSA-N
XLogP4.73
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.60
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(azepan-1-yl)-N-[1-(2,6-dimethylhept-5-enyl)pyrrolidin-3-yl]pyrimidin-2-amine
CID 66903058
4-(azepan-1-yl)-N-[1-(3,7-dimethylocta-2,6-dienyl)pyrrolidin-3-yl]pyrimidin-2-amine
CID 66903798
4-(azepan-1-yl)-N-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]piperidin-4-yl]pyrimidin-2-amine
CID 66903427
4-(azepan-1-yl)-N-[1-(2-methylpentyl)piperidin-3-yl]pyrimidin-2-amine
CID 23086135
4-(azepan-1-yl)-N-[1-[(4-tert-butylphenyl)methyl]azetidin-3-yl]pyrimidin-2-amine
CID 66904697
4-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azetidin-1-yl]methyl]-2,6-ditert-butylphenol
CID 87198121
(2S,3R,4R)-5-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2,3-dimethylpentane-1,4-diol
CID 142906400
4-(azepan-1-yl)-N-[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]pyrimidin-2-amine
CID 66903182
5-[4-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]pentan-1-ol
CID 23085954
4-(azepan-1-yl)-N-[(3R)-1-benzylpyrrolidin-3-yl]pyrimidin-2-amine
CID 66903517
4-(azepan-1-yl)-N-[1-(2-ethylhexyl)pyrrolidin-3-yl]pyrimidin-2-amine
CID 23086379
4-(azepan-1-yl)-N-[1-[(6-methoxynaphthalen-2-yl)methyl]azetidin-3-yl]pyrimidin-2-amine
CID 66904413

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-[1-(3,7-dimethyloct-6-enyl)azetidin-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-N-[1-(3,7-dimethyloct-6-enyl)azetidin-3-yl]pyrimidin-2-amine (CID 66904740) is 4-(azepan-1-yl)-N-[1-(3,7-dimethyloct-6-enyl)azetidin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-(azepan-1-yl)-N-[1-(3,7-dimethyloct-6-enyl)azetidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-N-[1-(3,7-dimethyloct-6-enyl)azetidin-3-yl]pyrimidin-2-amine is CC(C)=CCCC(C)CCN1CC(Nc2nccc(N3CCCCCC3)n2)C1.
What is the InChIKey of 4-(azepan-1-yl)-N-[1-(3,7-dimethyloct-6-enyl)azetidin-3-yl]pyrimidin-2-amine?
The InChIKey is ILSHZMWQCIVWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5/c1-19(2)9-8-10-20(3)12-16-27-17-21(18-27)25-23-24-13-11-22(26-23)28-14-6-4-5-7-15-28/h9,11,13,20-21H,4-8,10,12,14-18H2,1-3H3,(H,24,25,26).
What are the key properties of 4-(azepan-1-yl)-N-[1-(3,7-dimethyloct-6-enyl)azetidin-3-yl]pyrimidin-2-amine?
4-(azepan-1-yl)-N-[1-(3,7-dimethyloct-6-enyl)azetidin-3-yl]pyrimidin-2-amine has a molecular weight of 385.60 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N-[1-(3,7-dimethyloct-6-enyl)azetidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 66904740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).