(5Z)-7-bromo-N-butan-2-yl-2-chloro-5-ethylidene-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;sulfane

C19H26BrClN4OS — CID 172596522

IUPAC(5Z)-7-bromo-N-butan-2-yl-2-chloro-5-ethylidene-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;sulfane
SMILESC/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(Cl)nc(N3CCCOCC3)c2\1.S
InChIInChI=1S/C19H24BrClN4O.H2S/c1-4-12(3)22-17-13(5-2)16-15(11-14(17)20)23-19(21)24-18(16)25-7-6-9-26-10-8-25;/h5,11-12H,4,6-10H2,1-3H3;1H2/b13-5-,22-17-;
InChIKeyNQYYHZXFOREUMW-DCHFHXCISA-N
MW473.87 g/mol
LogP4.86
Rot. Bonds3

About (5Z)-7-bromo-N-butan-2-yl-2-chloro-5-ethylidene-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;sulfane

(5Z)-7-bromo-N-butan-2-yl-2-chloro-5-ethylidene-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;sulfane (PubChem CID 172596522) has the molecular formula C19H26BrClN4OS and a molecular weight of 473.87 g/mol. Its IUPAC name is (5Z)-7-bromo-N-butan-2-yl-2-chloro-5-ethylidene-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;sulfane.

Molecular Properties

Compound Name(5Z)-7-bromo-N-butan-2-yl-2-chloro-5-ethylidene-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;sulfane
PubChem CID172596522
Molecular FormulaC19H26BrClN4OS
Molecular Weight473.87 g/mol
Exact Mass472.07
IUPAC Name(5Z)-7-bromo-N-butan-2-yl-2-chloro-5-ethylidene-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;sulfane
SMILESC/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(Cl)nc(N3CCCOCC3)c2\1.S
InChIInChI=1S/C19H24BrClN4O.H2S/c1-4-12(3)22-17-13(5-2)16-15(11-14(17)20)23-19(21)24-18(16)25-7-6-9-26-10-8-25;/h5,11-12H,4,6-10H2,1-3H3;1H2/b13-5-,22-17-;
InChIKeyNQYYHZXFOREUMW-DCHFHXCISA-N
XLogP4.86
TPSA50.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.87
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-fluoro-4-(1,4-oxazepan-4-yl)-N-propan-2-ylquinazolin-6-imine
CID 172595984
(5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-fluoro-4-(6-methyl-1,4-oxazepan-4-yl)-N-propan-2-ylquinazolin-6-imine
CID 172596164
4-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 172596578
4-(2-Chloro-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)-3-methylmorpholine
CID 91313217
4-[2-chloro-6-[(E)-non-3-en-3-yl]-5H-cyclopenta[d]pyrimidin-4-yl]morpholine
CID 166164554
4-(2-chloro-7-methyl-5H-cyclopenta[d]pyrimidin-4-yl)morpholine
CID 166164835
(1Z,3E)-1-(2-chloro-4-morpholin-4-yl-5H-cyclopenta[d]pyrimidin-6-yl)-N,3-dimethylhexa-1,3-dien-1-amine
CID 167214404
1-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3-methylazepan-3-ol
CID 172596016
4-[(5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 172596034
1-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-4-methylazepan-4-ol
CID 172596055
(5Z)-7-bromo-N-butan-2-yl-2-chloro-5-ethylidene-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;molecular hydrogen
CID 172596092
6-Bromo-3-chloro-1-[3-[2-(methoxymethoxy)propyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazoline
CID 172596153

Frequently Asked Questions

What is the IUPAC name of (5Z)-7-bromo-N-butan-2-yl-2-chloro-5-ethylidene-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;sulfane?
The IUPAC name of (5Z)-7-bromo-N-butan-2-yl-2-chloro-5-ethylidene-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;sulfane (CID 172596522) is (5Z)-7-bromo-N-butan-2-yl-2-chloro-5-ethylidene-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;sulfane.
What is the SMILES notation for (5Z)-7-bromo-N-butan-2-yl-2-chloro-5-ethylidene-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;sulfane?
The canonical SMILES for (5Z)-7-bromo-N-butan-2-yl-2-chloro-5-ethylidene-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;sulfane is C/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(Cl)nc(N3CCCOCC3)c2\1.S.
What is the InChIKey of (5Z)-7-bromo-N-butan-2-yl-2-chloro-5-ethylidene-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;sulfane?
The InChIKey is NQYYHZXFOREUMW-DCHFHXCISA-N. The full InChI is InChI=1S/C19H24BrClN4O.H2S/c1-4-12(3)22-17-13(5-2)16-15(11-14(17)20)23-19(21)24-18(16)25-7-6-9-26-10-8-25;/h5,11-12H,4,6-10H2,1-3H3;1H2/b13-5-,22-17-;.
What are the key properties of (5Z)-7-bromo-N-butan-2-yl-2-chloro-5-ethylidene-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;sulfane?
(5Z)-7-bromo-N-butan-2-yl-2-chloro-5-ethylidene-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;sulfane has a molecular weight of 473.87 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-7-bromo-N-butan-2-yl-2-chloro-5-ethylidene-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;sulfane is sourced from PubChem (CID 172596522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).