methyl N-[4-(3-bromoanilino)quinazolin-6-yl]carbamate

C16H13BrN4O2 — CID 5328205

IUPACmethyl N-[4-(3-bromoanilino)quinazolin-6-yl]carbamate
SMILESCOC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C16H13BrN4O2/c1-23-16(22)21-12-5-6-14-13(8-12)15(19-9-18-14)20-11-4-2-3-10(17)7-11/h2-9H,1H3,(H,21,22)(H,18,19,20)
InChIKeyRGKYDFXVADGYLB-UHFFFAOYSA-N
MW373.21 g/mol
LogP4.31
Rot. Bonds3

About methyl N-[4-(3-bromoanilino)quinazolin-6-yl]carbamate

methyl N-[4-(3-bromoanilino)quinazolin-6-yl]carbamate (PubChem CID 5328205) has the molecular formula C16H13BrN4O2 and a molecular weight of 373.21 g/mol. Its IUPAC name is methyl N-[4-(3-bromoanilino)quinazolin-6-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-(3-bromoanilino)quinazolin-6-yl]carbamate
PubChem CID5328205
Molecular FormulaC16H13BrN4O2
Molecular Weight373.21 g/mol
Exact Mass372.02
IUPAC Namemethyl N-[4-(3-bromoanilino)quinazolin-6-yl]carbamate
SMILESCOC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C16H13BrN4O2/c1-23-16(22)21-12-5-6-14-13(8-12)15(19-9-18-14)20-11-4-2-3-10(17)7-11/h2-9H,1H3,(H,21,22)(H,18,19,20)
InChIKeyRGKYDFXVADGYLB-UHFFFAOYSA-N
XLogP4.31
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.21
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-(3-bromoanilino)quinazolin-6-yl]carbamate?
The IUPAC name of methyl N-[4-(3-bromoanilino)quinazolin-6-yl]carbamate (CID 5328205) is methyl N-[4-(3-bromoanilino)quinazolin-6-yl]carbamate.
What is the SMILES notation for methyl N-[4-(3-bromoanilino)quinazolin-6-yl]carbamate?
The canonical SMILES for methyl N-[4-(3-bromoanilino)quinazolin-6-yl]carbamate is COC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1.
What is the InChIKey of methyl N-[4-(3-bromoanilino)quinazolin-6-yl]carbamate?
The InChIKey is RGKYDFXVADGYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN4O2/c1-23-16(22)21-12-5-6-14-13(8-12)15(19-9-18-14)20-11-4-2-3-10(17)7-11/h2-9H,1H3,(H,21,22)(H,18,19,20).
What are the key properties of methyl N-[4-(3-bromoanilino)quinazolin-6-yl]carbamate?
methyl N-[4-(3-bromoanilino)quinazolin-6-yl]carbamate has a molecular weight of 373.21 g/mol, XLogP of 4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-(3-bromoanilino)quinazolin-6-yl]carbamate is sourced from PubChem (CID 5328205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).