2-(pyrrolidin-1-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-4-one

C13H20N4O — CID 97390406

IUPAC2-(pyrrolidin-1-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-4-one
SMILESO=c1cc(CN2CCCC2)nc2n1CCCNC2
InChIInChI=1S/C13H20N4O/c18-13-8-11(10-16-5-1-2-6-16)15-12-9-14-4-3-7-17(12)13/h8,14H,1-7,9-10H2
InChIKeyQAPPBYWVFBAELT-UHFFFAOYSA-N
MW248.33 g/mol
LogP0.33
Rot. Bonds2

About 2-(pyrrolidin-1-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-4-one

2-(pyrrolidin-1-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-4-one (PubChem CID 97390406) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-(pyrrolidin-1-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-4-one.

Molecular Properties

Compound Name2-(pyrrolidin-1-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-4-one
PubChem CID97390406
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name2-(pyrrolidin-1-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-4-one
SMILESO=c1cc(CN2CCCC2)nc2n1CCCNC2
InChIInChI=1S/C13H20N4O/c18-13-8-11(10-16-5-1-2-6-16)15-12-9-14-4-3-7-17(12)13/h8,14H,1-7,9-10H2
InChIKeyQAPPBYWVFBAELT-UHFFFAOYSA-N
XLogP0.33
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(pyrrolidin-1-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-4-one with MolForge

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Related Compounds

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
(3S)-3-ethyl-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]-1,4-diazepan-2-one
CID 136585933
N,N-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide
CID 97382245
N-((4-Oxo-4,6,7,8,9,10-hexahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl)cyclopropanecarboxamide
CID 97382294
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
2-(1,4-Diazepan-1-ylmethyl)pyrido[1,2-a]pyrimidin-4-one
CID 43162503
3-[2-[2-(Diethylamino)ethylamino]ethyl]-2,6-dimethylpyrimidin-4-one
CID 55235494
2-[(2-Pyrrolidin-1-ylethylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 60673235
2-[(3-Pyrrolidin-1-ylpropylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 60673502
2-[[(1-Methylpyrrolidin-3-yl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 62670895
2-[[Ethyl(pyrrolidin-3-yl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 63299949

Frequently Asked Questions

What is the IUPAC name of 2-(pyrrolidin-1-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-4-one?
The IUPAC name of 2-(pyrrolidin-1-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-4-one (CID 97390406) is 2-(pyrrolidin-1-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-4-one.
What is the SMILES notation for 2-(pyrrolidin-1-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-4-one?
The canonical SMILES for 2-(pyrrolidin-1-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-4-one is O=c1cc(CN2CCCC2)nc2n1CCCNC2.
What is the InChIKey of 2-(pyrrolidin-1-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-4-one?
The InChIKey is QAPPBYWVFBAELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c18-13-8-11(10-16-5-1-2-6-16)15-12-9-14-4-3-7-17(12)13/h8,14H,1-7,9-10H2.
What are the key properties of 2-(pyrrolidin-1-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-4-one?
2-(pyrrolidin-1-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-4-one has a molecular weight of 248.33 g/mol, XLogP of 0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrrolidin-1-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-4-one is sourced from PubChem (CID 97390406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).