(E)-4-(dimethylamino)-N-[7-ethoxy-4-[(4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]quinazolin-6-yl]but-2-enamide

C23H25N5O5 — CID 16745310

IUPAC(E)-4-(dimethylamino)-N-[7-ethoxy-4-[(4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]quinazolin-6-yl]but-2-enamide
SMILESCCOc1cc2ncnc(NC3=CC(=O)C(OC)=CC3=O)c2cc1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C23H25N5O5/c1-5-33-20-11-15-14(9-17(20)26-22(31)7-6-8-28(2)3)23(25-13-24-15)27-16-10-19(30)21(32-4)12-18(16)29/h6-7,9-13H,5,8H2,1-4H3,(H,26,31)(H,24,25,27)/b7-6+
InChIKeyQYZCYYQLUANKGJ-VOTSOKGWSA-N
MW451.48 g/mol
LogP2.06
Rot. Bonds9

About (E)-4-(dimethylamino)-N-[7-ethoxy-4-[(4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]quinazolin-6-yl]but-2-enamide

(E)-4-(dimethylamino)-N-[7-ethoxy-4-[(4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]quinazolin-6-yl]but-2-enamide (PubChem CID 16745310) has the molecular formula C23H25N5O5 and a molecular weight of 451.48 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[7-ethoxy-4-[(4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]quinazolin-6-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-[7-ethoxy-4-[(4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]quinazolin-6-yl]but-2-enamide
PubChem CID16745310
Molecular FormulaC23H25N5O5
Molecular Weight451.48 g/mol
Exact Mass451.19
IUPAC Name(E)-4-(dimethylamino)-N-[7-ethoxy-4-[(4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]quinazolin-6-yl]but-2-enamide
SMILESCCOc1cc2ncnc(NC3=CC(=O)C(OC)=CC3=O)c2cc1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C23H25N5O5/c1-5-33-20-11-15-14(9-17(20)26-22(31)7-6-8-28(2)3)23(25-13-24-15)27-16-10-19(30)21(32-4)12-18(16)29/h6-7,9-13H,5,8H2,1-4H3,(H,26,31)(H,24,25,27)/b7-6+
InChIKeyQYZCYYQLUANKGJ-VOTSOKGWSA-N
XLogP2.06
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 10184653
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CID 11511120
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CID 156414
CID 156414
CID 156413
CID 156413
CID 70693519
CID 70693519
CID 56933206
CID 56933206
CID 10163178
CID 10163178
CID 22225683
CID 22225683
CID 74766095
CID 74766095
CID 57519532
CID 57519532
CID 57519523
CID 57519523
CID 11155432
CID 11155432

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[7-ethoxy-4-[(4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]quinazolin-6-yl]but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-[7-ethoxy-4-[(4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]quinazolin-6-yl]but-2-enamide (CID 16745310) is (E)-4-(dimethylamino)-N-[7-ethoxy-4-[(4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]quinazolin-6-yl]but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-[7-ethoxy-4-[(4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]quinazolin-6-yl]but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-[7-ethoxy-4-[(4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]quinazolin-6-yl]but-2-enamide is CCOc1cc2ncnc(NC3=CC(=O)C(OC)=CC3=O)c2cc1NC(=O)/C=C/CN(C)C.
What is the InChIKey of (E)-4-(dimethylamino)-N-[7-ethoxy-4-[(4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]quinazolin-6-yl]but-2-enamide?
The InChIKey is QYZCYYQLUANKGJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C23H25N5O5/c1-5-33-20-11-15-14(9-17(20)26-22(31)7-6-8-28(2)3)23(25-13-24-15)27-16-10-19(30)21(32-4)12-18(16)29/h6-7,9-13H,5,8H2,1-4H3,(H,26,31)(H,24,25,27)/b7-6+.
What are the key properties of (E)-4-(dimethylamino)-N-[7-ethoxy-4-[(4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]quinazolin-6-yl]but-2-enamide?
(E)-4-(dimethylamino)-N-[7-ethoxy-4-[(4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]quinazolin-6-yl]but-2-enamide has a molecular weight of 451.48 g/mol, XLogP of 2.06, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-[7-ethoxy-4-[(4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]quinazolin-6-yl]but-2-enamide is sourced from PubChem (CID 16745310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).