3-(3-bromophenyl)-1,6,7,8-tetrahydropyrimido[1,2-a]pyrimidine-2,4-dione

C13H12BrN3O2 — CID 112640033

IUPAC3-(3-bromophenyl)-1,6,7,8-tetrahydropyrimido[1,2-a]pyrimidine-2,4-dione
SMILESO=C1NC2=NCCCN2C(=O)C1c1cccc(Br)c1
InChIInChI=1S/C13H12BrN3O2/c14-9-4-1-3-8(7-9)10-11(18)16-13-15-5-2-6-17(13)12(10)19/h1,3-4,7,10H,2,5-6H2,(H,15,16,18)
InChIKeyIKUQXBIJDAGSAN-UHFFFAOYSA-N
MW322.16 g/mol
LogP1.25
Rot. Bonds1

About 3-(3-bromophenyl)-1,6,7,8-tetrahydropyrimido[1,2-a]pyrimidine-2,4-dione

3-(3-bromophenyl)-1,6,7,8-tetrahydropyrimido[1,2-a]pyrimidine-2,4-dione (PubChem CID 112640033) has the molecular formula C13H12BrN3O2 and a molecular weight of 322.16 g/mol. Its IUPAC name is 3-(3-bromophenyl)-1,6,7,8-tetrahydropyrimido[1,2-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(3-bromophenyl)-1,6,7,8-tetrahydropyrimido[1,2-a]pyrimidine-2,4-dione
PubChem CID112640033
Molecular FormulaC13H12BrN3O2
Molecular Weight322.16 g/mol
Exact Mass321.01
IUPAC Name3-(3-bromophenyl)-1,6,7,8-tetrahydropyrimido[1,2-a]pyrimidine-2,4-dione
SMILESO=C1NC2=NCCCN2C(=O)C1c1cccc(Br)c1
InChIInChI=1S/C13H12BrN3O2/c14-9-4-1-3-8(7-9)10-11(18)16-13-15-5-2-6-17(13)12(10)19/h1,3-4,7,10H,2,5-6H2,(H,15,16,18)
InChIKeyIKUQXBIJDAGSAN-UHFFFAOYSA-N
XLogP1.25
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-(3-bromophenyl)-1-(2-methylsulfanylethyl)-1,3-diazinane-2,4,6-trione
CID 115948288
5-(3-bromophenyl)-1-thiophen-3-yl-1,3-diazinane-2,4,6-trione
CID 115948620
3-[5-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanamide
CID 115946835
methyl 2-[5-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-1-yl]acetate
CID 115945836
5-(3-bromophenyl)-2-(chloromethyl)-1H-pyrimidine-4,6-dione
CID 80655727
2-amino-4-(3-bromophenyl)-4,5-dihydro-1H-pyrimidin-6-one
CID 69070989
(2S)-2-(3-bromophenyl)-1,4-diazaspiro[4.4]nonan-3-one
CID 86334224
4-(3-bromophenyl)-7-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 3540237
2-[2-[4-(3-bromophenyl)piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one
CID 139005515
(1R,8S)-1-(3-bromophenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 101479998
7-bromo-3-phenyl-3,4-dihydro-1H-quinoxalin-2-one
CID 79290898
2-(2-aminobutyl)-5-(3-bromophenyl)-1H-pyrimidine-4,6-dione
CID 79502190

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-1,6,7,8-tetrahydropyrimido[1,2-a]pyrimidine-2,4-dione?
The IUPAC name of 3-(3-bromophenyl)-1,6,7,8-tetrahydropyrimido[1,2-a]pyrimidine-2,4-dione (CID 112640033) is 3-(3-bromophenyl)-1,6,7,8-tetrahydropyrimido[1,2-a]pyrimidine-2,4-dione.
What is the SMILES notation for 3-(3-bromophenyl)-1,6,7,8-tetrahydropyrimido[1,2-a]pyrimidine-2,4-dione?
The canonical SMILES for 3-(3-bromophenyl)-1,6,7,8-tetrahydropyrimido[1,2-a]pyrimidine-2,4-dione is O=C1NC2=NCCCN2C(=O)C1c1cccc(Br)c1.
What is the InChIKey of 3-(3-bromophenyl)-1,6,7,8-tetrahydropyrimido[1,2-a]pyrimidine-2,4-dione?
The InChIKey is IKUQXBIJDAGSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O2/c14-9-4-1-3-8(7-9)10-11(18)16-13-15-5-2-6-17(13)12(10)19/h1,3-4,7,10H,2,5-6H2,(H,15,16,18).
What are the key properties of 3-(3-bromophenyl)-1,6,7,8-tetrahydropyrimido[1,2-a]pyrimidine-2,4-dione?
3-(3-bromophenyl)-1,6,7,8-tetrahydropyrimido[1,2-a]pyrimidine-2,4-dione has a molecular weight of 322.16 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-1,6,7,8-tetrahydropyrimido[1,2-a]pyrimidine-2,4-dione is sourced from PubChem (CID 112640033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).