2-(ethoxymethyl)-N-[1-(1-methylimidazol-2-yl)butyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

C19H30N6O — CID 56913302

IUPAC2-(ethoxymethyl)-N-[1-(1-methylimidazol-2-yl)butyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCCCC(Nc1nc(COCC)nc2c1CCNCC2)c1nccn1C
InChIInChI=1S/C19H30N6O/c1-4-6-16(19-21-11-12-25(19)3)23-18-14-7-9-20-10-8-15(14)22-17(24-18)13-26-5-2/h11-12,16,20H,4-10,13H2,1-3H3,(H,22,23,24)
InChIKeyIRRKZNOMOVNMIT-UHFFFAOYSA-N
MW358.49 g/mol
LogP2.39
Rot. Bonds8

About 2-(ethoxymethyl)-N-[1-(1-methylimidazol-2-yl)butyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

2-(ethoxymethyl)-N-[1-(1-methylimidazol-2-yl)butyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 56913302) has the molecular formula C19H30N6O and a molecular weight of 358.49 g/mol. Its IUPAC name is 2-(ethoxymethyl)-N-[1-(1-methylimidazol-2-yl)butyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name2-(ethoxymethyl)-N-[1-(1-methylimidazol-2-yl)butyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID56913302
Molecular FormulaC19H30N6O
Molecular Weight358.49 g/mol
Exact Mass358.25
IUPAC Name2-(ethoxymethyl)-N-[1-(1-methylimidazol-2-yl)butyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCCCC(Nc1nc(COCC)nc2c1CCNCC2)c1nccn1C
InChIInChI=1S/C19H30N6O/c1-4-6-16(19-21-11-12-25(19)3)23-18-14-7-9-20-10-8-15(14)22-17(24-18)13-26-5-2/h11-12,16,20H,4-10,13H2,1-3H3,(H,22,23,24)
InChIKeyIRRKZNOMOVNMIT-UHFFFAOYSA-N
XLogP2.39
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(ethoxymethyl)-N-[1-(1-methylimidazol-2-yl)butyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine 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 2-(ethoxymethyl)-N-[1-(1-methylimidazol-2-yl)butyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 2-(ethoxymethyl)-N-[1-(1-methylimidazol-2-yl)butyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 56913302) is 2-(ethoxymethyl)-N-[1-(1-methylimidazol-2-yl)butyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 2-(ethoxymethyl)-N-[1-(1-methylimidazol-2-yl)butyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 2-(ethoxymethyl)-N-[1-(1-methylimidazol-2-yl)butyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is CCCC(Nc1nc(COCC)nc2c1CCNCC2)c1nccn1C.
What is the InChIKey of 2-(ethoxymethyl)-N-[1-(1-methylimidazol-2-yl)butyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is IRRKZNOMOVNMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O/c1-4-6-16(19-21-11-12-25(19)3)23-18-14-7-9-20-10-8-15(14)22-17(24-18)13-26-5-2/h11-12,16,20H,4-10,13H2,1-3H3,(H,22,23,24).
What are the key properties of 2-(ethoxymethyl)-N-[1-(1-methylimidazol-2-yl)butyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
2-(ethoxymethyl)-N-[1-(1-methylimidazol-2-yl)butyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 358.49 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxymethyl)-N-[1-(1-methylimidazol-2-yl)butyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 56913302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).