2-(3-bromo-4-methylphenyl)-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

C16H18BrN3 — CID 107916117

IUPAC2-(3-bromo-4-methylphenyl)-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
SMILESCCc1nc(-c2ccc(C)c(Br)c2)nc2c1CCNC2
InChIInChI=1S/C16H18BrN3/c1-3-14-12-6-7-18-9-15(12)20-16(19-14)11-5-4-10(2)13(17)8-11/h4-5,8,18H,3,6-7,9H2,1-2H3
InChIKeyMXQZPELMYDYCLH-UHFFFAOYSA-N
MW332.25 g/mol
LogP3.42
Rot. Bonds2

About 2-(3-bromo-4-methylphenyl)-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

2-(3-bromo-4-methylphenyl)-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine (PubChem CID 107916117) has the molecular formula C16H18BrN3 and a molecular weight of 332.25 g/mol. Its IUPAC name is 2-(3-bromo-4-methylphenyl)-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-(3-bromo-4-methylphenyl)-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
PubChem CID107916117
Molecular FormulaC16H18BrN3
Molecular Weight332.25 g/mol
Exact Mass331.07
IUPAC Name2-(3-bromo-4-methylphenyl)-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
SMILESCCc1nc(-c2ccc(C)c(Br)c2)nc2c1CCNC2
InChIInChI=1S/C16H18BrN3/c1-3-14-12-6-7-18-9-15(12)20-16(19-14)11-5-4-10(2)13(17)8-11/h4-5,8,18H,3,6-7,9H2,1-2H3
InChIKeyMXQZPELMYDYCLH-UHFFFAOYSA-N
XLogP3.42
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.25
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methylphenyl)-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
The IUPAC name of 2-(3-bromo-4-methylphenyl)-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine (CID 107916117) is 2-(3-bromo-4-methylphenyl)-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine.
What is the SMILES notation for 2-(3-bromo-4-methylphenyl)-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
The canonical SMILES for 2-(3-bromo-4-methylphenyl)-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine is CCc1nc(-c2ccc(C)c(Br)c2)nc2c1CCNC2.
What is the InChIKey of 2-(3-bromo-4-methylphenyl)-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
The InChIKey is MXQZPELMYDYCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3/c1-3-14-12-6-7-18-9-15(12)20-16(19-14)11-5-4-10(2)13(17)8-11/h4-5,8,18H,3,6-7,9H2,1-2H3.
What are the key properties of 2-(3-bromo-4-methylphenyl)-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
2-(3-bromo-4-methylphenyl)-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine has a molecular weight of 332.25 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methylphenyl)-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine is sourced from PubChem (CID 107916117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).