4-N-bromo-6-(5-methylsulfanylthiophen-2-yl)-4-N-phenylquinazoline-2,4-diamine

C19H15BrN4S2 — CID 87656581

IUPAC4-N-bromo-6-(5-methylsulfanylthiophen-2-yl)-4-N-phenylquinazoline-2,4-diamine
SMILESCSc1ccc(-c2ccc3nc(N)nc(N(Br)c4ccccc4)c3c2)s1
InChIInChI=1S/C19H15BrN4S2/c1-25-17-10-9-16(26-17)12-7-8-15-14(11-12)18(23-19(21)22-15)24(20)13-5-3-2-4-6-13/h2-11H,1H3,(H2,21,22,23)
InChIKeyNMMAREOPXDXCBT-UHFFFAOYSA-N
MW443.40 g/mol
LogP6.11
Rot. Bonds4

About 4-N-bromo-6-(5-methylsulfanylthiophen-2-yl)-4-N-phenylquinazoline-2,4-diamine

4-N-bromo-6-(5-methylsulfanylthiophen-2-yl)-4-N-phenylquinazoline-2,4-diamine (PubChem CID 87656581) has the molecular formula C19H15BrN4S2 and a molecular weight of 443.40 g/mol. Its IUPAC name is 4-N-bromo-6-(5-methylsulfanylthiophen-2-yl)-4-N-phenylquinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N-bromo-6-(5-methylsulfanylthiophen-2-yl)-4-N-phenylquinazoline-2,4-diamine
PubChem CID87656581
Molecular FormulaC19H15BrN4S2
Molecular Weight443.40 g/mol
Exact Mass441.99
IUPAC Name4-N-bromo-6-(5-methylsulfanylthiophen-2-yl)-4-N-phenylquinazoline-2,4-diamine
SMILESCSc1ccc(-c2ccc3nc(N)nc(N(Br)c4ccccc4)c3c2)s1
InChIInChI=1S/C19H15BrN4S2/c1-25-17-10-9-16(26-17)12-7-8-15-14(11-12)18(23-19(21)22-15)24(20)13-5-3-2-4-6-13/h2-11H,1H3,(H2,21,22,23)
InChIKeyNMMAREOPXDXCBT-UHFFFAOYSA-N
XLogP6.11
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.40
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-bromo-6-(5-methylsulfanylthiophen-2-yl)-4-N-phenylquinazoline-2,4-diamine?
The IUPAC name of 4-N-bromo-6-(5-methylsulfanylthiophen-2-yl)-4-N-phenylquinazoline-2,4-diamine (CID 87656581) is 4-N-bromo-6-(5-methylsulfanylthiophen-2-yl)-4-N-phenylquinazoline-2,4-diamine.
What is the SMILES notation for 4-N-bromo-6-(5-methylsulfanylthiophen-2-yl)-4-N-phenylquinazoline-2,4-diamine?
The canonical SMILES for 4-N-bromo-6-(5-methylsulfanylthiophen-2-yl)-4-N-phenylquinazoline-2,4-diamine is CSc1ccc(-c2ccc3nc(N)nc(N(Br)c4ccccc4)c3c2)s1.
What is the InChIKey of 4-N-bromo-6-(5-methylsulfanylthiophen-2-yl)-4-N-phenylquinazoline-2,4-diamine?
The InChIKey is NMMAREOPXDXCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4S2/c1-25-17-10-9-16(26-17)12-7-8-15-14(11-12)18(23-19(21)22-15)24(20)13-5-3-2-4-6-13/h2-11H,1H3,(H2,21,22,23).
What are the key properties of 4-N-bromo-6-(5-methylsulfanylthiophen-2-yl)-4-N-phenylquinazoline-2,4-diamine?
4-N-bromo-6-(5-methylsulfanylthiophen-2-yl)-4-N-phenylquinazoline-2,4-diamine has a molecular weight of 443.40 g/mol, XLogP of 6.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-bromo-6-(5-methylsulfanylthiophen-2-yl)-4-N-phenylquinazoline-2,4-diamine is sourced from PubChem (CID 87656581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).