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

C19H19BrN4OS — CID 46345907

IUPAC6-[(4-bromothiophen-2-yl)methyl]-N-(3-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
SMILESCOc1cccc(Nc2ncc3c(n2)CCN(Cc2cc(Br)cs2)C3)c1
InChIInChI=1S/C19H19BrN4OS/c1-25-16-4-2-3-15(8-16)22-19-21-9-13-10-24(6-5-18(13)23-19)11-17-7-14(20)12-26-17/h2-4,7-9,12H,5-6,10-11H2,1H3,(H,21,22,23)
InChIKeyJAUFEEHUBCBQOC-UHFFFAOYSA-N
MW431.36 g/mol
LogP4.61
Rot. Bonds5

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

6-[(4-bromothiophen-2-yl)methyl]-N-(3-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine (PubChem CID 46345907) has the molecular formula C19H19BrN4OS and a molecular weight of 431.36 g/mol. Its IUPAC name is 6-[(4-bromothiophen-2-yl)methyl]-N-(3-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name6-[(4-bromothiophen-2-yl)methyl]-N-(3-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
PubChem CID46345907
Molecular FormulaC19H19BrN4OS
Molecular Weight431.36 g/mol
Exact Mass430.05
IUPAC Name6-[(4-bromothiophen-2-yl)methyl]-N-(3-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
SMILESCOc1cccc(Nc2ncc3c(n2)CCN(Cc2cc(Br)cs2)C3)c1
InChIInChI=1S/C19H19BrN4OS/c1-25-16-4-2-3-15(8-16)22-19-21-9-13-10-24(6-5-18(13)23-19)11-17-7-14(20)12-26-17/h2-4,7-9,12H,5-6,10-11H2,1H3,(H,21,22,23)
InChIKeyJAUFEEHUBCBQOC-UHFFFAOYSA-N
XLogP4.61
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.36
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-bromothiophen-2-yl)methyl]-N-(3-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?
The IUPAC name of 6-[(4-bromothiophen-2-yl)methyl]-N-(3-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine (CID 46345907) is 6-[(4-bromothiophen-2-yl)methyl]-N-(3-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine.
What is the SMILES notation for 6-[(4-bromothiophen-2-yl)methyl]-N-(3-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?
The canonical SMILES for 6-[(4-bromothiophen-2-yl)methyl]-N-(3-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine is COc1cccc(Nc2ncc3c(n2)CCN(Cc2cc(Br)cs2)C3)c1.
What is the InChIKey of 6-[(4-bromothiophen-2-yl)methyl]-N-(3-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?
The InChIKey is JAUFEEHUBCBQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4OS/c1-25-16-4-2-3-15(8-16)22-19-21-9-13-10-24(6-5-18(13)23-19)11-17-7-14(20)12-26-17/h2-4,7-9,12H,5-6,10-11H2,1H3,(H,21,22,23).
What are the key properties of 6-[(4-bromothiophen-2-yl)methyl]-N-(3-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?
6-[(4-bromothiophen-2-yl)methyl]-N-(3-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine has a molecular weight of 431.36 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-bromothiophen-2-yl)methyl]-N-(3-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine is sourced from PubChem (CID 46345907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).