(Z)-9-(dimethylamino)-1-[4-(3-iodoanilino)quinazolin-6-yl]non-3-ene-2,5-dione

C25H27IN4O2 — CID 162127082

IUPAC(Z)-9-(dimethylamino)-1-[4-(3-iodoanilino)quinazolin-6-yl]non-3-ene-2,5-dione
SMILESCN(C)CCCCC(=O)/C=C\C(=O)Cc1ccc2ncnc(Nc3cccc(I)c3)c2c1
InChIInChI=1S/C25H27IN4O2/c1-30(2)13-4-3-8-21(31)10-11-22(32)14-18-9-12-24-23(15-18)25(28-17-27-24)29-20-7-5-6-19(26)16-20/h5-7,9-12,15-17H,3-4,8,13-14H2,1-2H3,(H,27,28,29)/b11-10-
InChIKeyZIEDSUWVIJQTJX-KHPPLWFESA-N
MW542.42 g/mol
LogP4.95
Rot. Bonds11

About (Z)-9-(dimethylamino)-1-[4-(3-iodoanilino)quinazolin-6-yl]non-3-ene-2,5-dione

(Z)-9-(dimethylamino)-1-[4-(3-iodoanilino)quinazolin-6-yl]non-3-ene-2,5-dione (PubChem CID 162127082) has the molecular formula C25H27IN4O2 and a molecular weight of 542.42 g/mol. Its IUPAC name is (Z)-9-(dimethylamino)-1-[4-(3-iodoanilino)quinazolin-6-yl]non-3-ene-2,5-dione.

Molecular Properties

Compound Name(Z)-9-(dimethylamino)-1-[4-(3-iodoanilino)quinazolin-6-yl]non-3-ene-2,5-dione
PubChem CID162127082
Molecular FormulaC25H27IN4O2
Molecular Weight542.42 g/mol
Exact Mass542.12
IUPAC Name(Z)-9-(dimethylamino)-1-[4-(3-iodoanilino)quinazolin-6-yl]non-3-ene-2,5-dione
SMILESCN(C)CCCCC(=O)/C=C\C(=O)Cc1ccc2ncnc(Nc3cccc(I)c3)c2c1
InChIInChI=1S/C25H27IN4O2/c1-30(2)13-4-3-8-21(31)10-11-22(32)14-18-9-12-24-23(15-18)25(28-17-27-24)29-20-7-5-6-19(26)16-20/h5-7,9-12,15-17H,3-4,8,13-14H2,1-2H3,(H,27,28,29)/b11-10-
InChIKeyZIEDSUWVIJQTJX-KHPPLWFESA-N
XLogP4.95
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.42
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(dimethylamino)propyl (E)-5-[4-(3-bromoanilino)quinazolin-6-yl]-4-oxopent-2-enoate
CID 44564192
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dimethylamino)butanamide
CID 44629538
1-[3-[(6-ethylquinazolin-4-yl)amino]phenyl]ethanone
CID 21002622
CID 88567720
CID 88567720
(E)-4-(dimethylamino)-N-[4-(3-methylanilino)quinazolin-6-yl]but-2-enamide
CID 71215453
methyl 2-[3-[(6-fluoroquinazolin-4-yl)amino]phenyl]acetate
CID 133443561
(E)-N-(4-anilinoquinazolin-6-yl)-4-(dimethylamino)but-2-enamide
CID 69317465
N-(3-chlorophenyl)-6-ethylquinazolin-4-amine
CID 21002612
N-[4-[3-[[2-(dipropylamino)acetyl]amino]anilino]quinazolin-6-yl]propanamide
CID 141404276
1-(2-chloroethyl)-3-methyl-3-[4-(3-methylanilino)quinazolin-6-yl]-1-nitrosourea
CID 10200918
N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]prop-2-enamide
CID 5329082
6-iodo-N-naphthalen-1-ylquinazolin-4-amine
CID 23797713

Frequently Asked Questions

What is the IUPAC name of (Z)-9-(dimethylamino)-1-[4-(3-iodoanilino)quinazolin-6-yl]non-3-ene-2,5-dione?
The IUPAC name of (Z)-9-(dimethylamino)-1-[4-(3-iodoanilino)quinazolin-6-yl]non-3-ene-2,5-dione (CID 162127082) is (Z)-9-(dimethylamino)-1-[4-(3-iodoanilino)quinazolin-6-yl]non-3-ene-2,5-dione.
What is the SMILES notation for (Z)-9-(dimethylamino)-1-[4-(3-iodoanilino)quinazolin-6-yl]non-3-ene-2,5-dione?
The canonical SMILES for (Z)-9-(dimethylamino)-1-[4-(3-iodoanilino)quinazolin-6-yl]non-3-ene-2,5-dione is CN(C)CCCCC(=O)/C=C\C(=O)Cc1ccc2ncnc(Nc3cccc(I)c3)c2c1.
What is the InChIKey of (Z)-9-(dimethylamino)-1-[4-(3-iodoanilino)quinazolin-6-yl]non-3-ene-2,5-dione?
The InChIKey is ZIEDSUWVIJQTJX-KHPPLWFESA-N. The full InChI is InChI=1S/C25H27IN4O2/c1-30(2)13-4-3-8-21(31)10-11-22(32)14-18-9-12-24-23(15-18)25(28-17-27-24)29-20-7-5-6-19(26)16-20/h5-7,9-12,15-17H,3-4,8,13-14H2,1-2H3,(H,27,28,29)/b11-10-.
What are the key properties of (Z)-9-(dimethylamino)-1-[4-(3-iodoanilino)quinazolin-6-yl]non-3-ene-2,5-dione?
(Z)-9-(dimethylamino)-1-[4-(3-iodoanilino)quinazolin-6-yl]non-3-ene-2,5-dione has a molecular weight of 542.42 g/mol, XLogP of 4.95, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-9-(dimethylamino)-1-[4-(3-iodoanilino)quinazolin-6-yl]non-3-ene-2,5-dione is sourced from PubChem (CID 162127082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).