4-(dimethylamino)-1-[4-(3-ethynylanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]but-2-en-1-one

C24H23N5O2 — CID 123297823

IUPAC4-(dimethylamino)-1-[4-(3-ethynylanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]but-2-en-1-one
SMILESC#Cc1cccc(Nc2ncnc3cc4c(cc23)N(C(=O)C=CCN(C)C)CCO4)c1
InChIInChI=1S/C24H23N5O2/c1-4-17-7-5-8-18(13-17)27-24-19-14-21-22(15-20(19)25-16-26-24)31-12-11-29(21)23(30)9-6-10-28(2)3/h1,5-9,13-16H,10-12H2,2-3H3,(H,25,26,27)
InChIKeyJFSSINHNDHIGOR-UHFFFAOYSA-N
MW413.48 g/mol
LogP3.20
Rot. Bonds5

About 4-(dimethylamino)-1-[4-(3-ethynylanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]but-2-en-1-one

4-(dimethylamino)-1-[4-(3-ethynylanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]but-2-en-1-one (PubChem CID 123297823) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 4-(dimethylamino)-1-[4-(3-ethynylanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]but-2-en-1-one.

Molecular Properties

Compound Name4-(dimethylamino)-1-[4-(3-ethynylanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]but-2-en-1-one
PubChem CID123297823
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC Name4-(dimethylamino)-1-[4-(3-ethynylanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]but-2-en-1-one
SMILESC#Cc1cccc(Nc2ncnc3cc4c(cc23)N(C(=O)C=CCN(C)C)CCO4)c1
InChIInChI=1S/C24H23N5O2/c1-4-17-7-5-8-18(13-17)27-24-19-14-21-22(15-20(19)25-16-26-24)31-12-11-29(21)23(30)9-6-10-28(2)3/h1,5-9,13-16H,10-12H2,2-3H3,(H,25,26,27)
InChIKeyJFSSINHNDHIGOR-UHFFFAOYSA-N
XLogP3.20
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(dimethylamino)-1-[4-(3-ethynylanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]but-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(3-ethynylanilino)-8,9-dihydro-7H-pyrimido[5,4-h][1,5]benzoxazepin-6-yl]-4-(2-methylpiperidin-1-yl)but-2-en-1-one
CID 123949914
N-(3-ethynylphenyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine;hydrochloride
CID 18925061
6,6,7,7-tetradeuterio-N-(3-ethynylphenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine
CID 73053620
(E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-3-phenylprop-2-en-1-one
CID 71585563
(E)-1-[10-(4-chloroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-(dimethylamino)but-2-en-1-one
CID 155682617
2-[7-(carboxymethyl)-4-(3-ethynylanilino)quinazolin-6-yl]acetic acid
CID 87085203
1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-morpholin-4-ylbut-2-en-1-one
CID 78122170
methyl 4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrochloride
CID 18925071
4-(3-ethynylanilino)quinazoline-6,7-diol
CID 135610917
(E)-4-(dimethylamino)-1-[10-[4-[(2-fluorophenyl)methoxy]anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one
CID 155755986
1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-methylpiperazin-1-yl)propan-2-one
CID 157095642
N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]piperidine-1-carboxamide
CID 44600598

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-1-[4-(3-ethynylanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]but-2-en-1-one?
The IUPAC name of 4-(dimethylamino)-1-[4-(3-ethynylanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]but-2-en-1-one (CID 123297823) is 4-(dimethylamino)-1-[4-(3-ethynylanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]but-2-en-1-one.
What is the SMILES notation for 4-(dimethylamino)-1-[4-(3-ethynylanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]but-2-en-1-one?
The canonical SMILES for 4-(dimethylamino)-1-[4-(3-ethynylanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]but-2-en-1-one is C#Cc1cccc(Nc2ncnc3cc4c(cc23)N(C(=O)C=CCN(C)C)CCO4)c1.
What is the InChIKey of 4-(dimethylamino)-1-[4-(3-ethynylanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]but-2-en-1-one?
The InChIKey is JFSSINHNDHIGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2/c1-4-17-7-5-8-18(13-17)27-24-19-14-21-22(15-20(19)25-16-26-24)31-12-11-29(21)23(30)9-6-10-28(2)3/h1,5-9,13-16H,10-12H2,2-3H3,(H,25,26,27).
What are the key properties of 4-(dimethylamino)-1-[4-(3-ethynylanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]but-2-en-1-one?
4-(dimethylamino)-1-[4-(3-ethynylanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]but-2-en-1-one has a molecular weight of 413.48 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-1-[4-(3-ethynylanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]but-2-en-1-one is sourced from PubChem (CID 123297823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).