7-bromo-8-cyclobutyloxy-N-[2-(methylsulfanylmethyl)-4-pyridinyl]quinazolin-2-amine

C19H19BrN4OS — CID 171812193

IUPAC7-bromo-8-cyclobutyloxy-N-[2-(methylsulfanylmethyl)-4-pyridinyl]quinazolin-2-amine
SMILESCSCc1cc(Nc2ncc3ccc(Br)c(OC4CCC4)c3n2)ccn1
InChIInChI=1S/C19H19BrN4OS/c1-26-11-14-9-13(7-8-21-14)23-19-22-10-12-5-6-16(20)18(17(12)24-19)25-15-3-2-4-15/h5-10,15H,2-4,11H2,1H3,(H,21,22,23,24)
InChIKeyCVIBJHFPYJQDCY-UHFFFAOYSA-N
MW431.36 g/mol
LogP5.33
Rot. Bonds6

About 7-bromo-8-cyclobutyloxy-N-[2-(methylsulfanylmethyl)-4-pyridinyl]quinazolin-2-amine

7-bromo-8-cyclobutyloxy-N-[2-(methylsulfanylmethyl)-4-pyridinyl]quinazolin-2-amine (PubChem CID 171812193) has the molecular formula C19H19BrN4OS and a molecular weight of 431.36 g/mol. Its IUPAC name is 7-bromo-8-cyclobutyloxy-N-[2-(methylsulfanylmethyl)-4-pyridinyl]quinazolin-2-amine.

Molecular Properties

Compound Name7-bromo-8-cyclobutyloxy-N-[2-(methylsulfanylmethyl)-4-pyridinyl]quinazolin-2-amine
PubChem CID171812193
Molecular FormulaC19H19BrN4OS
Molecular Weight431.36 g/mol
Exact Mass430.05
IUPAC Name7-bromo-8-cyclobutyloxy-N-[2-(methylsulfanylmethyl)-4-pyridinyl]quinazolin-2-amine
SMILESCSCc1cc(Nc2ncc3ccc(Br)c(OC4CCC4)c3n2)ccn1
InChIInChI=1S/C19H19BrN4OS/c1-26-11-14-9-13(7-8-21-14)23-19-22-10-12-5-6-16(20)18(17(12)24-19)25-15-3-2-4-15/h5-10,15H,2-4,11H2,1H3,(H,21,22,23,24)
InChIKeyCVIBJHFPYJQDCY-UHFFFAOYSA-N
XLogP5.33
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.36
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-8-cyclobutyloxy-N-[2-(methylsulfanylmethyl)-4-pyridinyl]quinazolin-2-amine?
The IUPAC name of 7-bromo-8-cyclobutyloxy-N-[2-(methylsulfanylmethyl)-4-pyridinyl]quinazolin-2-amine (CID 171812193) is 7-bromo-8-cyclobutyloxy-N-[2-(methylsulfanylmethyl)-4-pyridinyl]quinazolin-2-amine.
What is the SMILES notation for 7-bromo-8-cyclobutyloxy-N-[2-(methylsulfanylmethyl)-4-pyridinyl]quinazolin-2-amine?
The canonical SMILES for 7-bromo-8-cyclobutyloxy-N-[2-(methylsulfanylmethyl)-4-pyridinyl]quinazolin-2-amine is CSCc1cc(Nc2ncc3ccc(Br)c(OC4CCC4)c3n2)ccn1.
What is the InChIKey of 7-bromo-8-cyclobutyloxy-N-[2-(methylsulfanylmethyl)-4-pyridinyl]quinazolin-2-amine?
The InChIKey is CVIBJHFPYJQDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4OS/c1-26-11-14-9-13(7-8-21-14)23-19-22-10-12-5-6-16(20)18(17(12)24-19)25-15-3-2-4-15/h5-10,15H,2-4,11H2,1H3,(H,21,22,23,24).
What are the key properties of 7-bromo-8-cyclobutyloxy-N-[2-(methylsulfanylmethyl)-4-pyridinyl]quinazolin-2-amine?
7-bromo-8-cyclobutyloxy-N-[2-(methylsulfanylmethyl)-4-pyridinyl]quinazolin-2-amine has a molecular weight of 431.36 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-8-cyclobutyloxy-N-[2-(methylsulfanylmethyl)-4-pyridinyl]quinazolin-2-amine is sourced from PubChem (CID 171812193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).