N-[2-[[7-acetyl-2-(ethoxymethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]ethyl]acetamide

C17H27N5O3 — CID 56909544

IUPACN-[2-[[7-acetyl-2-(ethoxymethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]ethyl]acetamide
SMILESCCOCc1nc2c(c(NCCNC(C)=O)n1)CCN(C(C)=O)CC2
InChIInChI=1S/C17H27N5O3/c1-4-25-11-16-20-15-6-10-22(13(3)24)9-5-14(15)17(21-16)19-8-7-18-12(2)23/h4-11H2,1-3H3,(H,18,23)(H,19,20,21)
InChIKeyVHBNHXCCSOTCSP-UHFFFAOYSA-N
MW349.44 g/mol
LogP0.51
Rot. Bonds7

About N-[2-[[7-acetyl-2-(ethoxymethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]ethyl]acetamide

N-[2-[[7-acetyl-2-(ethoxymethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]ethyl]acetamide (PubChem CID 56909544) has the molecular formula C17H27N5O3 and a molecular weight of 349.44 g/mol. Its IUPAC name is N-[2-[[7-acetyl-2-(ethoxymethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[7-acetyl-2-(ethoxymethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]ethyl]acetamide
PubChem CID56909544
Molecular FormulaC17H27N5O3
Molecular Weight349.44 g/mol
Exact Mass349.21
IUPAC NameN-[2-[[7-acetyl-2-(ethoxymethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]ethyl]acetamide
SMILESCCOCc1nc2c(c(NCCNC(C)=O)n1)CCN(C(C)=O)CC2
InChIInChI=1S/C17H27N5O3/c1-4-25-11-16-20-15-6-10-22(13(3)24)9-5-14(15)17(21-16)19-8-7-18-12(2)23/h4-11H2,1-3H3,(H,18,23)(H,19,20,21)
InChIKeyVHBNHXCCSOTCSP-UHFFFAOYSA-N
XLogP0.51
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-[[7-acetyl-2-(ethoxymethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]ethyl]acetamide with MolForge

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

Launch Full Analysis

Related Compounds

CID 135271014
CID 135271014
CID 135271018
CID 135271018
CID 135271039
CID 135271039
CID 73353508
CID 73353508
CID 97515625
CID 97515625
CID 46988620
CID 46988620
CID 56888253
CID 56888253
CID 56888975
CID 56888975
CID 56890602
CID 56890602
CID 56898681
CID 56898681
CID 56898706
CID 56898706
CID 56899048
CID 56899048

Frequently Asked Questions

What is the IUPAC name of N-[2-[[7-acetyl-2-(ethoxymethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[7-acetyl-2-(ethoxymethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]ethyl]acetamide (CID 56909544) is N-[2-[[7-acetyl-2-(ethoxymethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[7-acetyl-2-(ethoxymethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[7-acetyl-2-(ethoxymethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]ethyl]acetamide is CCOCc1nc2c(c(NCCNC(C)=O)n1)CCN(C(C)=O)CC2.
What is the InChIKey of N-[2-[[7-acetyl-2-(ethoxymethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]ethyl]acetamide?
The InChIKey is VHBNHXCCSOTCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O3/c1-4-25-11-16-20-15-6-10-22(13(3)24)9-5-14(15)17(21-16)19-8-7-18-12(2)23/h4-11H2,1-3H3,(H,18,23)(H,19,20,21).
What are the key properties of N-[2-[[7-acetyl-2-(ethoxymethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]ethyl]acetamide?
N-[2-[[7-acetyl-2-(ethoxymethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]ethyl]acetamide has a molecular weight of 349.44 g/mol, XLogP of 0.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[7-acetyl-2-(ethoxymethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 56909544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).