N-ethyl-N-methyl-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

C16H26N4O — CID 118745108

IUPACN-ethyl-N-methyl-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCCN(C)c1ncnc2c1CCN(CC1CCOC1)CC2
InChIInChI=1S/C16H26N4O/c1-3-19(2)16-14-4-7-20(10-13-6-9-21-11-13)8-5-15(14)17-12-18-16/h12-13H,3-11H2,1-2H3
InChIKeyXQZBOQWPRCJGIQ-UHFFFAOYSA-N
MW290.41 g/mol
LogP1.37
Rot. Bonds4

About N-ethyl-N-methyl-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

N-ethyl-N-methyl-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 118745108) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is N-ethyl-N-methyl-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-ethyl-N-methyl-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID118745108
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC NameN-ethyl-N-methyl-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCCN(C)c1ncnc2c1CCN(CC1CCOC1)CC2
InChIInChI=1S/C16H26N4O/c1-3-19(2)16-14-4-7-20(10-13-6-9-21-11-13)8-5-15(14)17-12-18-16/h12-13H,3-11H2,1-2H3
InChIKeyXQZBOQWPRCJGIQ-UHFFFAOYSA-N
XLogP1.37
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-methyl-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-ethyl-N-methyl-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 118745108) is N-ethyl-N-methyl-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-ethyl-N-methyl-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-ethyl-N-methyl-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is CCN(C)c1ncnc2c1CCN(CC1CCOC1)CC2.
What is the InChIKey of N-ethyl-N-methyl-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is XQZBOQWPRCJGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O/c1-3-19(2)16-14-4-7-20(10-13-6-9-21-11-13)8-5-15(14)17-12-18-16/h12-13H,3-11H2,1-2H3.
What are the key properties of N-ethyl-N-methyl-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
N-ethyl-N-methyl-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 290.41 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-methyl-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 118745108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).