4-(2-methoxyethylamino)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one

C16H26N6O2 — CID 134788163

IUPAC4-(2-methoxyethylamino)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCOCCNc1ncnc2c1CN(C1CCNCC1)C(=O)CN2C
InChIInChI=1S/C16H26N6O2/c1-21-10-14(23)22(12-3-5-17-6-4-12)9-13-15(18-7-8-24-2)19-11-20-16(13)21/h11-12,17H,3-10H2,1-2H3,(H,18,19,20)
InChIKeyDPINXLRBAFJFEX-UHFFFAOYSA-N
MW334.42 g/mol
LogP0.07
Rot. Bonds5

About 4-(2-methoxyethylamino)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one

4-(2-methoxyethylamino)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (PubChem CID 134788163) has the molecular formula C16H26N6O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-(2-methoxyethylamino)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.

Molecular Properties

Compound Name4-(2-methoxyethylamino)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
PubChem CID134788163
Molecular FormulaC16H26N6O2
Molecular Weight334.42 g/mol
Exact Mass334.21
IUPAC Name4-(2-methoxyethylamino)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCOCCNc1ncnc2c1CN(C1CCNCC1)C(=O)CN2C
InChIInChI=1S/C16H26N6O2/c1-21-10-14(23)22(12-3-5-17-6-4-12)9-13-15(18-7-8-24-2)19-11-20-16(13)21/h11-12,17H,3-10H2,1-2H3,(H,18,19,20)
InChIKeyDPINXLRBAFJFEX-UHFFFAOYSA-N
XLogP0.07
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(2-methoxyethylamino)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one 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

4-(2,2-Dimethylpropylamino)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 118740616
4-(Cyclobutylamino)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 118740611
6-Cyclobutyl-9-methyl-4-(piperidin-4-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 118740612
4-(Cyclopentylamino)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 118740613
4-(Cyclobutylamino)-9-methyl-6-piperidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 118740614
6-(Azepan-4-yl)-4-(ethylamino)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 118740615
6-(Azepan-4-yl)-4-(3-fluoropiperidin-1-yl)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134789835
4-(Cycloheptylamino)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134788344
4-(2,5-Dimethyl-2,5-dihydropyrrol-1-yl)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134788851
4-(4-Aminopiperidin-1-yl)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134789329
6-(Azepan-4-yl)-9-methyl-4-(2-methylbutylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134791104
4-[(2-Hydroxycyclohexyl)amino]-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134788114

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethylamino)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The IUPAC name of 4-(2-methoxyethylamino)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (CID 134788163) is 4-(2-methoxyethylamino)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.
What is the SMILES notation for 4-(2-methoxyethylamino)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The canonical SMILES for 4-(2-methoxyethylamino)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is COCCNc1ncnc2c1CN(C1CCNCC1)C(=O)CN2C.
What is the InChIKey of 4-(2-methoxyethylamino)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The InChIKey is DPINXLRBAFJFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6O2/c1-21-10-14(23)22(12-3-5-17-6-4-12)9-13-15(18-7-8-24-2)19-11-20-16(13)21/h11-12,17H,3-10H2,1-2H3,(H,18,19,20).
What are the key properties of 4-(2-methoxyethylamino)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
4-(2-methoxyethylamino)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one has a molecular weight of 334.42 g/mol, XLogP of 0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethylamino)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is sourced from PubChem (CID 134788163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).