9-[2-(dimethylamino)ethyl]-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one

C17H29N5O — CID 97411645

IUPAC9-[2-(dimethylamino)ethyl]-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
SMILESCN(C)CCN1CCCn2c(nc(CN3CCCC3)cc2=O)C1
InChIInChI=1S/C17H29N5O/c1-19(2)10-11-21-8-5-9-22-16(14-21)18-15(12-17(22)23)13-20-6-3-4-7-20/h12H,3-11,13-14H2,1-2H3
InChIKeyUDNWSFNLBZYPLL-UHFFFAOYSA-N
MW319.45 g/mol
LogP0.61
Rot. Bonds5

About 9-[2-(dimethylamino)ethyl]-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one

9-[2-(dimethylamino)ethyl]-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one (PubChem CID 97411645) has the molecular formula C17H29N5O and a molecular weight of 319.45 g/mol. Its IUPAC name is 9-[2-(dimethylamino)ethyl]-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one.

Molecular Properties

Compound Name9-[2-(dimethylamino)ethyl]-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
PubChem CID97411645
Molecular FormulaC17H29N5O
Molecular Weight319.45 g/mol
Exact Mass319.24
IUPAC Name9-[2-(dimethylamino)ethyl]-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
SMILESCN(C)CCN1CCCn2c(nc(CN3CCCC3)cc2=O)C1
InChIInChI=1S/C17H29N5O/c1-19(2)10-11-21-8-5-9-22-16(14-21)18-15(12-17(22)23)13-20-6-3-4-7-20/h12H,3-11,13-14H2,1-2H3
InChIKeyUDNWSFNLBZYPLL-UHFFFAOYSA-N
XLogP0.61
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-[2-(dimethylamino)ethyl]-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-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

9-(Cyclopropylmethyl)-2-[(dimethylamino)methyl]-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
CID 97382221
9-(Cyclopropylmethyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
CID 97382241
N-[(4-oxo-9-propyl-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrrolidine-1-carboxamide
CID 97467751
N,N-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide
CID 97382245
2-(pyrrolidin-1-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-4-one
CID 97390406
N,N-dimethyl-2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-9-yl]acetamide
CID 97390407
9-(2-Methoxyacetyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
CID 97406190
2,6-Dimethyl-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-3,4-dihydropyrimidin-4-one
CID 7748969
2-[[Methyl(propan-2-yl)amino]methyl]-9-(2-pyrrolidin-1-ylethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
CID 97390404
N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrrolidine-1-carboxamide
CID 97390429
9-(Pyrrolidine-1-carbonyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
CID 97467710
2-[(dimethylamino)methyl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-4-one
CID 124236725

Frequently Asked Questions

What is the IUPAC name of 9-[2-(dimethylamino)ethyl]-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
The IUPAC name of 9-[2-(dimethylamino)ethyl]-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one (CID 97411645) is 9-[2-(dimethylamino)ethyl]-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one.
What is the SMILES notation for 9-[2-(dimethylamino)ethyl]-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
The canonical SMILES for 9-[2-(dimethylamino)ethyl]-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one is CN(C)CCN1CCCn2c(nc(CN3CCCC3)cc2=O)C1.
What is the InChIKey of 9-[2-(dimethylamino)ethyl]-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
The InChIKey is UDNWSFNLBZYPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O/c1-19(2)10-11-21-8-5-9-22-16(14-21)18-15(12-17(22)23)13-20-6-3-4-7-20/h12H,3-11,13-14H2,1-2H3.
What are the key properties of 9-[2-(dimethylamino)ethyl]-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
9-[2-(dimethylamino)ethyl]-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one has a molecular weight of 319.45 g/mol, XLogP of 0.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(dimethylamino)ethyl]-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one is sourced from PubChem (CID 97411645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).