7-bromo-2-[(2-thiophen-2-ylquinazolin-4-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

C21H13BrN4OS2 — CID 16507504

IUPAC7-bromo-2-[(2-thiophen-2-ylquinazolin-4-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CSc2nc(-c3cccs3)nc3ccccc23)nc2ccc(Br)cn12
InChIInChI=1S/C21H13BrN4OS2/c22-13-7-8-18-23-14(10-19(27)26(18)11-13)12-29-21-15-4-1-2-5-16(15)24-20(25-21)17-6-3-9-28-17/h1-11H,12H2
InChIKeyYPGBSUZFEZJNMQ-UHFFFAOYSA-N
MW481.40 g/mol
LogP5.42
Rot. Bonds4

About 7-bromo-2-[(2-thiophen-2-ylquinazolin-4-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

7-bromo-2-[(2-thiophen-2-ylquinazolin-4-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 16507504) has the molecular formula C21H13BrN4OS2 and a molecular weight of 481.40 g/mol. Its IUPAC name is 7-bromo-2-[(2-thiophen-2-ylquinazolin-4-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-bromo-2-[(2-thiophen-2-ylquinazolin-4-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID16507504
Molecular FormulaC21H13BrN4OS2
Molecular Weight481.40 g/mol
Exact Mass479.97
IUPAC Name7-bromo-2-[(2-thiophen-2-ylquinazolin-4-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CSc2nc(-c3cccs3)nc3ccccc23)nc2ccc(Br)cn12
InChIInChI=1S/C21H13BrN4OS2/c22-13-7-8-18-23-14(10-19(27)26(18)11-13)12-29-21-15-4-1-2-5-16(15)24-20(25-21)17-6-3-9-28-17/h1-11H,12H2
InChIKeyYPGBSUZFEZJNMQ-UHFFFAOYSA-N
XLogP5.42
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.40
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[(2-thiophen-2-ylquinazolin-4-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7-bromo-2-[(2-thiophen-2-ylquinazolin-4-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (CID 16507504) is 7-bromo-2-[(2-thiophen-2-ylquinazolin-4-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7-bromo-2-[(2-thiophen-2-ylquinazolin-4-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7-bromo-2-[(2-thiophen-2-ylquinazolin-4-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is O=c1cc(CSc2nc(-c3cccs3)nc3ccccc23)nc2ccc(Br)cn12.
What is the InChIKey of 7-bromo-2-[(2-thiophen-2-ylquinazolin-4-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is YPGBSUZFEZJNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrN4OS2/c22-13-7-8-18-23-14(10-19(27)26(18)11-13)12-29-21-15-4-1-2-5-16(15)24-20(25-21)17-6-3-9-28-17/h1-11H,12H2.
What are the key properties of 7-bromo-2-[(2-thiophen-2-ylquinazolin-4-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
7-bromo-2-[(2-thiophen-2-ylquinazolin-4-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 481.40 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-[(2-thiophen-2-ylquinazolin-4-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 16507504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).