methyl 2-(5-bromo-2-pyridinyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate

C14H13BrN4O2 — CID 114738247

IUPACmethyl 2-(5-bromo-2-pyridinyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(Br)cn2)nc2c1CNCC2
InChIInChI=1S/C14H13BrN4O2/c1-21-14(20)12-9-7-16-5-4-10(9)18-13(19-12)11-3-2-8(15)6-17-11/h2-3,6,16H,4-5,7H2,1H3
InChIKeyFXZBATVHEYRWAI-UHFFFAOYSA-N
MW349.19 g/mol
LogP1.73
Rot. Bonds2

About methyl 2-(5-bromo-2-pyridinyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate

methyl 2-(5-bromo-2-pyridinyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate (PubChem CID 114738247) has the molecular formula C14H13BrN4O2 and a molecular weight of 349.19 g/mol. Its IUPAC name is methyl 2-(5-bromo-2-pyridinyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(5-bromo-2-pyridinyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate
PubChem CID114738247
Molecular FormulaC14H13BrN4O2
Molecular Weight349.19 g/mol
Exact Mass348.02
IUPAC Namemethyl 2-(5-bromo-2-pyridinyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(Br)cn2)nc2c1CNCC2
InChIInChI=1S/C14H13BrN4O2/c1-21-14(20)12-9-7-16-5-4-10(9)18-13(19-12)11-3-2-8(15)6-17-11/h2-3,6,16H,4-5,7H2,1H3
InChIKeyFXZBATVHEYRWAI-UHFFFAOYSA-N
XLogP1.73
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-(5-bromo-2-pyridinyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate with MolForge

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Related Compounds

methyl 2-(3-methyl-2-pyridinyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate
CID 114738183
methyl 2-(1,3-thiazol-5-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate
CID 114738243
methyl 2-(3-chlorophenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate
CID 114738138
methyl 2-anilino-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate
CID 114738168
methyl 2-cycloheptyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate
CID 114738187
methyl 2-(5-bromo-2-pyridinyl)-1H-imidazole-5-carboxylate
CID 91048260
2-(2-methylfuran-3-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylic acid
CID 114738851
methyl 2-thiophen-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate
CID 114741511
methyl 2-(4-methylthiophen-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate
CID 114741547
methyl 2-(oxan-3-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate
CID 114738159
methyl 5-bromopyridine-2-carboxylate
CID 7016458
ethane;methyl 5-bromopyridine-2-carboxylate
CID 143416930

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-bromo-2-pyridinyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate?
The IUPAC name of methyl 2-(5-bromo-2-pyridinyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate (CID 114738247) is methyl 2-(5-bromo-2-pyridinyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-(5-bromo-2-pyridinyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-(5-bromo-2-pyridinyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate is COC(=O)c1nc(-c2ccc(Br)cn2)nc2c1CNCC2.
What is the InChIKey of methyl 2-(5-bromo-2-pyridinyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate?
The InChIKey is FXZBATVHEYRWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O2/c1-21-14(20)12-9-7-16-5-4-10(9)18-13(19-12)11-3-2-8(15)6-17-11/h2-3,6,16H,4-5,7H2,1H3.
What are the key properties of methyl 2-(5-bromo-2-pyridinyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate?
methyl 2-(5-bromo-2-pyridinyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate has a molecular weight of 349.19 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-bromo-2-pyridinyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate is sourced from PubChem (CID 114738247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).