7-[bromo-(4-methoxyphenyl)methyl]-1H-pyrido[3,2-d]pyrimidine-2,4-dione

C15H12BrN3O3 — CID 146295992

IUPAC7-[bromo-(4-methoxyphenyl)methyl]-1H-pyrido[3,2-d]pyrimidine-2,4-dione
SMILESCOc1ccc(C(Br)c2cnc3c(=O)[nH]c(=O)[nH]c3c2)cc1
InChIInChI=1S/C15H12BrN3O3/c1-22-10-4-2-8(3-5-10)12(16)9-6-11-13(17-7-9)14(20)19-15(21)18-11/h2-7,12H,1H3,(H2,18,19,20,21)
InChIKeyYPOZHEWCMCGBPN-UHFFFAOYSA-N
MW362.18 g/mol
LogP2.10
Rot. Bonds3

About 7-[bromo-(4-methoxyphenyl)methyl]-1H-pyrido[3,2-d]pyrimidine-2,4-dione

7-[bromo-(4-methoxyphenyl)methyl]-1H-pyrido[3,2-d]pyrimidine-2,4-dione (PubChem CID 146295992) has the molecular formula C15H12BrN3O3 and a molecular weight of 362.18 g/mol. Its IUPAC name is 7-[bromo-(4-methoxyphenyl)methyl]-1H-pyrido[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-[bromo-(4-methoxyphenyl)methyl]-1H-pyrido[3,2-d]pyrimidine-2,4-dione
PubChem CID146295992
Molecular FormulaC15H12BrN3O3
Molecular Weight362.18 g/mol
Exact Mass361.01
IUPAC Name7-[bromo-(4-methoxyphenyl)methyl]-1H-pyrido[3,2-d]pyrimidine-2,4-dione
SMILESCOc1ccc(C(Br)c2cnc3c(=O)[nH]c(=O)[nH]c3c2)cc1
InChIInChI=1S/C15H12BrN3O3/c1-22-10-4-2-8(3-5-10)12(16)9-6-11-13(17-7-9)14(20)19-15(21)18-11/h2-7,12H,1H3,(H2,18,19,20,21)
InChIKeyYPOZHEWCMCGBPN-UHFFFAOYSA-N
XLogP2.10
TPSA87.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.18
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[bromo-(4-methoxyphenyl)methyl]-1H-pyrido[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 7-[bromo-(4-methoxyphenyl)methyl]-1H-pyrido[3,2-d]pyrimidine-2,4-dione (CID 146295992) is 7-[bromo-(4-methoxyphenyl)methyl]-1H-pyrido[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-[bromo-(4-methoxyphenyl)methyl]-1H-pyrido[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-[bromo-(4-methoxyphenyl)methyl]-1H-pyrido[3,2-d]pyrimidine-2,4-dione is COc1ccc(C(Br)c2cnc3c(=O)[nH]c(=O)[nH]c3c2)cc1.
What is the InChIKey of 7-[bromo-(4-methoxyphenyl)methyl]-1H-pyrido[3,2-d]pyrimidine-2,4-dione?
The InChIKey is YPOZHEWCMCGBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O3/c1-22-10-4-2-8(3-5-10)12(16)9-6-11-13(17-7-9)14(20)19-15(21)18-11/h2-7,12H,1H3,(H2,18,19,20,21).
What are the key properties of 7-[bromo-(4-methoxyphenyl)methyl]-1H-pyrido[3,2-d]pyrimidine-2,4-dione?
7-[bromo-(4-methoxyphenyl)methyl]-1H-pyrido[3,2-d]pyrimidine-2,4-dione has a molecular weight of 362.18 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[bromo-(4-methoxyphenyl)methyl]-1H-pyrido[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 146295992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).