7,8,9,10-tetrahydro-6H-pyrimido[1,2-d][1,4]diazepin-4-one

C8H11N3O — CID 123675992

IUPAC7,8,9,10-tetrahydro-6H-pyrimido[1,2-d][1,4]diazepin-4-one
SMILESO=c1ccnc2n1CCNCC2
InChIInChI=1S/C8H11N3O/c12-8-2-4-10-7-1-3-9-5-6-11(7)8/h2,4,9H,1,3,5-6H2
InChIKeyZPTQJPCMIJQCPB-UHFFFAOYSA-N
MW165.20 g/mol
LogP-0.61
Rot. Bonds

About 7,8,9,10-tetrahydro-6H-pyrimido[1,2-d][1,4]diazepin-4-one

7,8,9,10-tetrahydro-6H-pyrimido[1,2-d][1,4]diazepin-4-one (PubChem CID 123675992) has the molecular formula C8H11N3O and a molecular weight of 165.20 g/mol. Its IUPAC name is 7,8,9,10-tetrahydro-6H-pyrimido[1,2-d][1,4]diazepin-4-one.

Molecular Properties

Compound Name7,8,9,10-tetrahydro-6H-pyrimido[1,2-d][1,4]diazepin-4-one
PubChem CID123675992
Molecular FormulaC8H11N3O
Molecular Weight165.20 g/mol
Exact Mass165.09
IUPAC Name7,8,9,10-tetrahydro-6H-pyrimido[1,2-d][1,4]diazepin-4-one
SMILESO=c1ccnc2n1CCNCC2
InChIInChI=1S/C8H11N3O/c12-8-2-4-10-7-1-3-9-5-6-11(7)8/h2,4,9H,1,3,5-6H2
InChIKeyZPTQJPCMIJQCPB-UHFFFAOYSA-N
XLogP-0.61
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.20
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-Hydroxypyrimidin-2-YL)ethanamine
CID 18768454
N-[2-(6-oxo-1H-pyrimidin-2-yl)ethyl]acetamide
CID 18768451
2-[4-(1,4-diazepan-1-yl)butyl]-1H-pyrimidin-6-one
CID 139830068
2-[2-(diethylamino)ethyl]-1H-pyrimidin-6-one
CID 43654586
2-[2-(Methylamino)ethyl]-3,4-dihydropyrimidin-4-one
CID 63362823
3-[2-(1,4-Diazepan-1-yl)-2-oxoethyl]pyrimidin-4-one
CID 63769706
2-(1,4-dimethyl-1,4-diazepan-2-yl)-1H-pyrimidin-6-one
CID 81821327
2-(2-piperazin-1-ylethyl)-1H-pyrimidin-6-one
CID 82470560
2-(azepan-2-yl)-1H-pyrimidin-6-one
CID 84664924
2-[2-(Dimethylamino)ethyl]pyrimidin-4-ol
CID 121597919
2-(azetidin-1-ylmethyl)-1H-pyrimidin-6-one
CID 133623521
4-amino-2-(1,4-dimethyl-1,4-diazepan-2-yl)-1H-pyrimidin-6-one
CID 136326530

Frequently Asked Questions

What is the IUPAC name of 7,8,9,10-tetrahydro-6H-pyrimido[1,2-d][1,4]diazepin-4-one?
The IUPAC name of 7,8,9,10-tetrahydro-6H-pyrimido[1,2-d][1,4]diazepin-4-one (CID 123675992) is 7,8,9,10-tetrahydro-6H-pyrimido[1,2-d][1,4]diazepin-4-one.
What is the SMILES notation for 7,8,9,10-tetrahydro-6H-pyrimido[1,2-d][1,4]diazepin-4-one?
The canonical SMILES for 7,8,9,10-tetrahydro-6H-pyrimido[1,2-d][1,4]diazepin-4-one is O=c1ccnc2n1CCNCC2.
What is the InChIKey of 7,8,9,10-tetrahydro-6H-pyrimido[1,2-d][1,4]diazepin-4-one?
The InChIKey is ZPTQJPCMIJQCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O/c12-8-2-4-10-7-1-3-9-5-6-11(7)8/h2,4,9H,1,3,5-6H2.
What are the key properties of 7,8,9,10-tetrahydro-6H-pyrimido[1,2-d][1,4]diazepin-4-one?
7,8,9,10-tetrahydro-6H-pyrimido[1,2-d][1,4]diazepin-4-one has a molecular weight of 165.20 g/mol, XLogP of -0.61, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8,9,10-tetrahydro-6H-pyrimido[1,2-d][1,4]diazepin-4-one is sourced from PubChem (CID 123675992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).