3-[(3-bromophenyl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C14H14BrN3O — CID 103483539

IUPAC3-[(3-bromophenyl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1c2c(ncn1Cc1cccc(Br)c1)CNCC2
InChIInChI=1S/C14H14BrN3O/c15-11-3-1-2-10(6-11)8-18-9-17-13-7-16-5-4-12(13)14(18)19/h1-3,6,9,16H,4-5,7-8H2
InChIKeyJVXXSBADEFSEEO-UHFFFAOYSA-N
MW320.19 g/mol
LogP1.70
Rot. Bonds2

About 3-[(3-bromophenyl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

3-[(3-bromophenyl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 103483539) has the molecular formula C14H14BrN3O and a molecular weight of 320.19 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(3-bromophenyl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID103483539
Molecular FormulaC14H14BrN3O
Molecular Weight320.19 g/mol
Exact Mass319.03
IUPAC Name3-[(3-bromophenyl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1c2c(ncn1Cc1cccc(Br)c1)CNCC2
InChIInChI=1S/C14H14BrN3O/c15-11-3-1-2-10(6-11)8-18-9-17-13-7-16-5-4-12(13)14(18)19/h1-3,6,9,16H,4-5,7-8H2
InChIKeyJVXXSBADEFSEEO-UHFFFAOYSA-N
XLogP1.70
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-bromo-3-pyridinyl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 103483559
3-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 103483776
3-(2-pyridin-3-ylethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 103483909
3-(3-phenoxypropyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 103483596
3-[(3-bromophenyl)methyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-one
CID 127028861
3-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one
CID 167873496
4-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-one
CID 175723599
(7S)-3-[(3-bromophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1193193
3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 103483803
2-(4-oxo-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl)-N-propan-2-ylacetamide
CID 103483635
3-(3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 103483592
3-[2-(2-methylimidazol-1-yl)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 103483907

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-[(3-bromophenyl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 103483539) is 3-[(3-bromophenyl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(3-bromophenyl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-[(3-bromophenyl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=c1c2c(ncn1Cc1cccc(Br)c1)CNCC2.
What is the InChIKey of 3-[(3-bromophenyl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is JVXXSBADEFSEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O/c15-11-3-1-2-10(6-11)8-18-9-17-13-7-16-5-4-12(13)14(18)19/h1-3,6,9,16H,4-5,7-8H2.
What are the key properties of 3-[(3-bromophenyl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
3-[(3-bromophenyl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 320.19 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 103483539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).