1-methyl-4-[[2-(oxan-3-yl)pyrimidin-4-yl]methyl]-1,4-diazepane

C16H26N4O — CID 155983698

IUPAC1-methyl-4-[[2-(oxan-3-yl)pyrimidin-4-yl]methyl]-1,4-diazepane
SMILESCN1CCCN(Cc2ccnc(C3CCCOC3)n2)CC1
InChIInChI=1S/C16H26N4O/c1-19-7-3-8-20(10-9-19)12-15-5-6-17-16(18-15)14-4-2-11-21-13-14/h5-6,14H,2-4,7-13H2,1H3
InChIKeyNMPFZRHZDXMSEB-UHFFFAOYSA-N
MW290.41 g/mol
LogP1.51
Rot. Bonds3

About 1-methyl-4-[[2-(oxan-3-yl)pyrimidin-4-yl]methyl]-1,4-diazepane

1-methyl-4-[[2-(oxan-3-yl)pyrimidin-4-yl]methyl]-1,4-diazepane (PubChem CID 155983698) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-methyl-4-[[2-(oxan-3-yl)pyrimidin-4-yl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-methyl-4-[[2-(oxan-3-yl)pyrimidin-4-yl]methyl]-1,4-diazepane
PubChem CID155983698
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name1-methyl-4-[[2-(oxan-3-yl)pyrimidin-4-yl]methyl]-1,4-diazepane
SMILESCN1CCCN(Cc2ccnc(C3CCCOC3)n2)CC1
InChIInChI=1S/C16H26N4O/c1-19-7-3-8-20(10-9-19)12-15-5-6-17-16(18-15)14-4-2-11-21-13-14/h5-6,14H,2-4,7-13H2,1H3
InChIKeyNMPFZRHZDXMSEB-UHFFFAOYSA-N
XLogP1.51
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-methyl-4-[[2-(oxan-3-yl)pyrimidin-4-yl]methyl]-1,4-diazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[2-(oxan-3-yl)pyrimidin-4-yl]methyl]-1,4-diazepane?
The IUPAC name of 1-methyl-4-[[2-(oxan-3-yl)pyrimidin-4-yl]methyl]-1,4-diazepane (CID 155983698) is 1-methyl-4-[[2-(oxan-3-yl)pyrimidin-4-yl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-methyl-4-[[2-(oxan-3-yl)pyrimidin-4-yl]methyl]-1,4-diazepane?
The canonical SMILES for 1-methyl-4-[[2-(oxan-3-yl)pyrimidin-4-yl]methyl]-1,4-diazepane is CN1CCCN(Cc2ccnc(C3CCCOC3)n2)CC1.
What is the InChIKey of 1-methyl-4-[[2-(oxan-3-yl)pyrimidin-4-yl]methyl]-1,4-diazepane?
The InChIKey is NMPFZRHZDXMSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O/c1-19-7-3-8-20(10-9-19)12-15-5-6-17-16(18-15)14-4-2-11-21-13-14/h5-6,14H,2-4,7-13H2,1H3.
What are the key properties of 1-methyl-4-[[2-(oxan-3-yl)pyrimidin-4-yl]methyl]-1,4-diazepane?
1-methyl-4-[[2-(oxan-3-yl)pyrimidin-4-yl]methyl]-1,4-diazepane has a molecular weight of 290.41 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[2-(oxan-3-yl)pyrimidin-4-yl]methyl]-1,4-diazepane is sourced from PubChem (CID 155983698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).