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

C16H22N4O — CID 97381446

IUPACN-ethyl-7-(furan-3-ylmethyl)-N-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCCN(C)c1ncnc2c1CCN(Cc1ccoc1)CC2
InChIInChI=1S/C16H22N4O/c1-3-19(2)16-14-4-7-20(10-13-6-9-21-11-13)8-5-15(14)17-12-18-16/h6,9,11-12H,3-5,7-8,10H2,1-2H3
InChIKeyIZDOXZPHHSSYTH-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.13
Rot. Bonds4

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

N-ethyl-7-(furan-3-ylmethyl)-N-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 97381446) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is N-ethyl-7-(furan-3-ylmethyl)-N-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-ethyl-7-(furan-3-ylmethyl)-N-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID97381446
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC NameN-ethyl-7-(furan-3-ylmethyl)-N-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCCN(C)c1ncnc2c1CCN(Cc1ccoc1)CC2
InChIInChI=1S/C16H22N4O/c1-3-19(2)16-14-4-7-20(10-13-6-9-21-11-13)8-5-15(14)17-12-18-16/h6,9,11-12H,3-5,7-8,10H2,1-2H3
InChIKeyIZDOXZPHHSSYTH-UHFFFAOYSA-N
XLogP2.13
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-7-(furan-3-ylmethyl)-N-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-ethyl-7-(furan-3-ylmethyl)-N-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 97381446) is N-ethyl-7-(furan-3-ylmethyl)-N-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-ethyl-7-(furan-3-ylmethyl)-N-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-ethyl-7-(furan-3-ylmethyl)-N-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is CCN(C)c1ncnc2c1CCN(Cc1ccoc1)CC2.
What is the InChIKey of N-ethyl-7-(furan-3-ylmethyl)-N-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is IZDOXZPHHSSYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-3-19(2)16-14-4-7-20(10-13-6-9-21-11-13)8-5-15(14)17-12-18-16/h6,9,11-12H,3-5,7-8,10H2,1-2H3.
What are the key properties of N-ethyl-7-(furan-3-ylmethyl)-N-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
N-ethyl-7-(furan-3-ylmethyl)-N-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 286.38 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-7-(furan-3-ylmethyl)-N-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 97381446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).