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

C13H13BrN4O — CID 103483559

IUPAC3-[(5-bromo-3-pyridinyl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1c2c(ncn1Cc1cncc(Br)c1)CNCC2
InChIInChI=1S/C13H13BrN4O/c14-10-3-9(4-16-5-10)7-18-8-17-12-6-15-2-1-11(12)13(18)19/h3-5,8,15H,1-2,6-7H2
InChIKeySDZWRPVDRRKJHY-UHFFFAOYSA-N
MW321.18 g/mol
LogP1.09
Rot. Bonds2

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

3-[(5-bromo-3-pyridinyl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 103483559) has the molecular formula C13H13BrN4O and a molecular weight of 321.18 g/mol. Its IUPAC name is 3-[(5-bromo-3-pyridinyl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(5-bromo-3-pyridinyl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID103483559
Molecular FormulaC13H13BrN4O
Molecular Weight321.18 g/mol
Exact Mass320.03
IUPAC Name3-[(5-bromo-3-pyridinyl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1c2c(ncn1Cc1cncc(Br)c1)CNCC2
InChIInChI=1S/C13H13BrN4O/c14-10-3-9(4-16-5-10)7-18-8-17-12-6-15-2-1-11(12)13(18)19/h3-5,8,15H,1-2,6-7H2
InChIKeySDZWRPVDRRKJHY-UHFFFAOYSA-N
XLogP1.09
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.18
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-bromophenyl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 103483539
3-(2-pyridin-3-ylethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 103483909
3-[(5-bromo-3-pyridinyl)methyl]quinazolin-4-one
CID 39528816
3-(3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 103483592
3-(3-imidazol-1-ylpropyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 103483663
3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 103483803
3-[2-(2-hydroxyethoxy)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 103483787
3-[2-(2-methylimidazol-1-yl)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 103483907
2-(4-oxo-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl)-N-propan-2-ylacetamide
CID 103483635
N-(2-methylbutan-2-yl)-2-(4-oxo-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl)acetamide
CID 103483585
3-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one
CID 167873496
3-(3-phenoxypropyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 103483596

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-3-pyridinyl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-[(5-bromo-3-pyridinyl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 103483559) is 3-[(5-bromo-3-pyridinyl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(5-bromo-3-pyridinyl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-[(5-bromo-3-pyridinyl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=c1c2c(ncn1Cc1cncc(Br)c1)CNCC2.
What is the InChIKey of 3-[(5-bromo-3-pyridinyl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is SDZWRPVDRRKJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O/c14-10-3-9(4-16-5-10)7-18-8-17-12-6-15-2-1-11(12)13(18)19/h3-5,8,15H,1-2,6-7H2.
What are the key properties of 3-[(5-bromo-3-pyridinyl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
3-[(5-bromo-3-pyridinyl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 321.18 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-3-pyridinyl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 103483559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).