(5Z)-7-bromo-2,4-dichloro-N-(1-cyclopropylpropyl)-5-ethylidenequinazolin-6-imine;molecular hydrogen

C16H18BrCl2N3 — CID 172596126

IUPAC(5Z)-7-bromo-2,4-dichloro-N-(1-cyclopropylpropyl)-5-ethylidenequinazolin-6-imine;molecular hydrogen
SMILESC/C=C1C(=N\C(CC)C2CC2)\C(Br)=Cc2nc(Cl)nc(Cl)c2\1.[H][H]
InChIInChI=1S/C16H16BrCl2N3.H2/c1-3-9-13-12(21-16(19)22-15(13)18)7-10(17)14(9)20-11(4-2)8-5-6-8;/h3,7-8,11H,4-6H2,1-2H3;1H/b9-3-,20-14-;
InChIKeyJCGIEBPSJHWXBQ-TUDWKXKWSA-N
MW403.15 g/mol
LogP5.81
Rot. Bonds3

About (5Z)-7-bromo-2,4-dichloro-N-(1-cyclopropylpropyl)-5-ethylidenequinazolin-6-imine;molecular hydrogen

(5Z)-7-bromo-2,4-dichloro-N-(1-cyclopropylpropyl)-5-ethylidenequinazolin-6-imine;molecular hydrogen (PubChem CID 172596126) has the molecular formula C16H18BrCl2N3 and a molecular weight of 403.15 g/mol. Its IUPAC name is (5Z)-7-bromo-2,4-dichloro-N-(1-cyclopropylpropyl)-5-ethylidenequinazolin-6-imine;molecular hydrogen.

Molecular Properties

Compound Name(5Z)-7-bromo-2,4-dichloro-N-(1-cyclopropylpropyl)-5-ethylidenequinazolin-6-imine;molecular hydrogen
PubChem CID172596126
Molecular FormulaC16H18BrCl2N3
Molecular Weight403.15 g/mol
Exact Mass401.01
IUPAC Name(5Z)-7-bromo-2,4-dichloro-N-(1-cyclopropylpropyl)-5-ethylidenequinazolin-6-imine;molecular hydrogen
SMILESC/C=C1C(=N\C(CC)C2CC2)\C(Br)=Cc2nc(Cl)nc(Cl)c2\1.[H][H]
InChIInChI=1S/C16H16BrCl2N3.H2/c1-3-9-13-12(21-16(19)22-15(13)18)7-10(17)14(9)20-11(4-2)8-5-6-8;/h3,7-8,11H,4-6H2,1-2H3;1H/b9-3-,20-14-;
InChIKeyJCGIEBPSJHWXBQ-TUDWKXKWSA-N
XLogP5.81
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.15
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-7-bromo-2,4-dichloro-5-ethylidenequinazolin-6-imine;2,2-difluoro-4-methylhexane
CID 172596607
2,4-dichloro-5-methyl-7H-cyclopenta[d]pyrimidine
CID 59073944
4-Chloro-6,7-dimethyl-5,6-dihydroquinazoline
CID 90006241
4-Chloro-2-cyclopropyl-7-methyl-7,8-dihydroquinazoline
CID 123696972
2,4-Dichloro-6-methyl-7,8-dihydroquinazoline
CID 144210415
4-Chloro-5,8-dimethyl-7,8-dihydroquinazoline
CID 145143896
5-[(1E,3E)-4-bromocycloocta-1,3,5-trien-1-yl]-4-chloro-6-methylpyrimidine;ethane
CID 145396332
4,6-dichloro-1a,7b-dihydro-1H-cyclopropa[h]quinazoline
CID 154620284
2,4-Dichloro-7,8-dihydroquinazoline
CID 155058640
5-[(Z)-but-1-enyl]-2,4-dichloro-6-ethylpyrimidine
CID 155058641
2,4-Dichloro-5,6-dihydroquinazoline
CID 163543144
4-Chloro-5-iodo-8-methyl-7,8-dihydroquinazoline
CID 164061065

Frequently Asked Questions

What is the IUPAC name of (5Z)-7-bromo-2,4-dichloro-N-(1-cyclopropylpropyl)-5-ethylidenequinazolin-6-imine;molecular hydrogen?
The IUPAC name of (5Z)-7-bromo-2,4-dichloro-N-(1-cyclopropylpropyl)-5-ethylidenequinazolin-6-imine;molecular hydrogen (CID 172596126) is (5Z)-7-bromo-2,4-dichloro-N-(1-cyclopropylpropyl)-5-ethylidenequinazolin-6-imine;molecular hydrogen.
What is the SMILES notation for (5Z)-7-bromo-2,4-dichloro-N-(1-cyclopropylpropyl)-5-ethylidenequinazolin-6-imine;molecular hydrogen?
The canonical SMILES for (5Z)-7-bromo-2,4-dichloro-N-(1-cyclopropylpropyl)-5-ethylidenequinazolin-6-imine;molecular hydrogen is C/C=C1C(=N\C(CC)C2CC2)\C(Br)=Cc2nc(Cl)nc(Cl)c2\1.[H][H].
What is the InChIKey of (5Z)-7-bromo-2,4-dichloro-N-(1-cyclopropylpropyl)-5-ethylidenequinazolin-6-imine;molecular hydrogen?
The InChIKey is JCGIEBPSJHWXBQ-TUDWKXKWSA-N. The full InChI is InChI=1S/C16H16BrCl2N3.H2/c1-3-9-13-12(21-16(19)22-15(13)18)7-10(17)14(9)20-11(4-2)8-5-6-8;/h3,7-8,11H,4-6H2,1-2H3;1H/b9-3-,20-14-;.
What are the key properties of (5Z)-7-bromo-2,4-dichloro-N-(1-cyclopropylpropyl)-5-ethylidenequinazolin-6-imine;molecular hydrogen?
(5Z)-7-bromo-2,4-dichloro-N-(1-cyclopropylpropyl)-5-ethylidenequinazolin-6-imine;molecular hydrogen has a molecular weight of 403.15 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-7-bromo-2,4-dichloro-N-(1-cyclopropylpropyl)-5-ethylidenequinazolin-6-imine;molecular hydrogen is sourced from PubChem (CID 172596126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).