7-[(5-bromothiophen-2-yl)methyl]-N-(4-ethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine

C20H21BrN4S — CID 123714649

IUPAC7-[(5-bromothiophen-2-yl)methyl]-N-(4-ethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine
SMILESCCc1ccc(Nc2ncc3c(n2)CN(Cc2ccc(Br)s2)CC3)cc1
InChIInChI=1S/C20H21BrN4S/c1-2-14-3-5-16(6-4-14)23-20-22-11-15-9-10-25(13-18(15)24-20)12-17-7-8-19(21)26-17/h3-8,11H,2,9-10,12-13H2,1H3,(H,22,23,24)
InChIKeyJJIZSMZYWPEJJW-UHFFFAOYSA-N
MW429.39 g/mol
LogP5.16
Rot. Bonds5

About 7-[(5-bromothiophen-2-yl)methyl]-N-(4-ethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine

7-[(5-bromothiophen-2-yl)methyl]-N-(4-ethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine (PubChem CID 123714649) has the molecular formula C20H21BrN4S and a molecular weight of 429.39 g/mol. Its IUPAC name is 7-[(5-bromothiophen-2-yl)methyl]-N-(4-ethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-[(5-bromothiophen-2-yl)methyl]-N-(4-ethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine
PubChem CID123714649
Molecular FormulaC20H21BrN4S
Molecular Weight429.39 g/mol
Exact Mass428.07
IUPAC Name7-[(5-bromothiophen-2-yl)methyl]-N-(4-ethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine
SMILESCCc1ccc(Nc2ncc3c(n2)CN(Cc2ccc(Br)s2)CC3)cc1
InChIInChI=1S/C20H21BrN4S/c1-2-14-3-5-16(6-4-14)23-20-22-11-15-9-10-25(13-18(15)24-20)12-17-7-8-19(21)26-17/h3-8,11H,2,9-10,12-13H2,1H3,(H,22,23,24)
InChIKeyJJIZSMZYWPEJJW-UHFFFAOYSA-N
XLogP5.16
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.39
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(5-bromothiophen-2-yl)methyl]-N-(4-ethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine?
The IUPAC name of 7-[(5-bromothiophen-2-yl)methyl]-N-(4-ethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine (CID 123714649) is 7-[(5-bromothiophen-2-yl)methyl]-N-(4-ethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine.
What is the SMILES notation for 7-[(5-bromothiophen-2-yl)methyl]-N-(4-ethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine?
The canonical SMILES for 7-[(5-bromothiophen-2-yl)methyl]-N-(4-ethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine is CCc1ccc(Nc2ncc3c(n2)CN(Cc2ccc(Br)s2)CC3)cc1.
What is the InChIKey of 7-[(5-bromothiophen-2-yl)methyl]-N-(4-ethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine?
The InChIKey is JJIZSMZYWPEJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4S/c1-2-14-3-5-16(6-4-14)23-20-22-11-15-9-10-25(13-18(15)24-20)12-17-7-8-19(21)26-17/h3-8,11H,2,9-10,12-13H2,1H3,(H,22,23,24).
What are the key properties of 7-[(5-bromothiophen-2-yl)methyl]-N-(4-ethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine?
7-[(5-bromothiophen-2-yl)methyl]-N-(4-ethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine has a molecular weight of 429.39 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-bromothiophen-2-yl)methyl]-N-(4-ethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine is sourced from PubChem (CID 123714649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).