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

C13H14BrN3S — CID 114742469

IUPAC2-(5-bromothiophen-2-yl)-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
SMILESCCc1nc(-c2ccc(Br)s2)nc2c1CCNC2
InChIInChI=1S/C13H14BrN3S/c1-2-9-8-5-6-15-7-10(8)17-13(16-9)11-3-4-12(14)18-11/h3-4,15H,2,5-7H2,1H3
InChIKeySYYVMOWQUGLAGH-UHFFFAOYSA-N
MW324.25 g/mol
LogP3.18
Rot. Bonds2

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

2-(5-bromothiophen-2-yl)-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine (PubChem CID 114742469) has the molecular formula C13H14BrN3S and a molecular weight of 324.25 g/mol. Its IUPAC name is 2-(5-bromothiophen-2-yl)-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-(5-bromothiophen-2-yl)-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
PubChem CID114742469
Molecular FormulaC13H14BrN3S
Molecular Weight324.25 g/mol
Exact Mass323.01
IUPAC Name2-(5-bromothiophen-2-yl)-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
SMILESCCc1nc(-c2ccc(Br)s2)nc2c1CCNC2
InChIInChI=1S/C13H14BrN3S/c1-2-9-8-5-6-15-7-10(8)17-13(16-9)11-3-4-12(14)18-11/h3-4,15H,2,5-7H2,1H3
InChIKeySYYVMOWQUGLAGH-UHFFFAOYSA-N
XLogP3.18
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromothiophen-2-yl)-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
The IUPAC name of 2-(5-bromothiophen-2-yl)-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine (CID 114742469) is 2-(5-bromothiophen-2-yl)-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine.
What is the SMILES notation for 2-(5-bromothiophen-2-yl)-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
The canonical SMILES for 2-(5-bromothiophen-2-yl)-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine is CCc1nc(-c2ccc(Br)s2)nc2c1CCNC2.
What is the InChIKey of 2-(5-bromothiophen-2-yl)-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
The InChIKey is SYYVMOWQUGLAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3S/c1-2-9-8-5-6-15-7-10(8)17-13(16-9)11-3-4-12(14)18-11/h3-4,15H,2,5-7H2,1H3.
What are the key properties of 2-(5-bromothiophen-2-yl)-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
2-(5-bromothiophen-2-yl)-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine has a molecular weight of 324.25 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromothiophen-2-yl)-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine is sourced from PubChem (CID 114742469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).