N-[4-(3-chloro-4-hydroxyanilino)-7-methoxyquinazolin-6-yl]prop-2-enamide

C18H15ClN4O3 — CID 53354143

IUPACN-[4-(3-chloro-4-hydroxyanilino)-7-methoxyquinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Nc3ccc(O)c(Cl)c3)ncnc2cc1OC
InChIInChI=1S/C18H15ClN4O3/c1-3-17(25)23-14-7-11-13(8-16(14)26-2)20-9-21-18(11)22-10-4-5-15(24)12(19)6-10/h3-9,24H,1H2,2H3,(H,23,25)(H,20,21,22)
InChIKeyRWNQWERAIFBUJN-UHFFFAOYSA-N
MW370.80 g/mol
LogP3.87
Rot. Bonds5

About N-[4-(3-chloro-4-hydroxyanilino)-7-methoxyquinazolin-6-yl]prop-2-enamide

N-[4-(3-chloro-4-hydroxyanilino)-7-methoxyquinazolin-6-yl]prop-2-enamide (PubChem CID 53354143) has the molecular formula C18H15ClN4O3 and a molecular weight of 370.80 g/mol. Its IUPAC name is N-[4-(3-chloro-4-hydroxyanilino)-7-methoxyquinazolin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-hydroxyanilino)-7-methoxyquinazolin-6-yl]prop-2-enamide
PubChem CID53354143
Molecular FormulaC18H15ClN4O3
Molecular Weight370.80 g/mol
Exact Mass370.08
IUPAC NameN-[4-(3-chloro-4-hydroxyanilino)-7-methoxyquinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Nc3ccc(O)c(Cl)c3)ncnc2cc1OC
InChIInChI=1S/C18H15ClN4O3/c1-3-17(25)23-14-7-11-13(8-16(14)26-2)20-9-21-18(11)22-10-4-5-15(24)12(19)6-10/h3-9,24H,1H2,2H3,(H,23,25)(H,20,21,22)
InChIKeyRWNQWERAIFBUJN-UHFFFAOYSA-N
XLogP3.87
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.80
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-(3-chloro-4-hydroxyanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25123749
4-amino-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
CID 141288413
N-[3-[4-(3,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl]prop-2-enamide
CID 167487523
N-[4-[[7-(2-methoxyethoxy)-6-(prop-2-enoylamino)quinazolin-4-yl]amino]-2-(trifluoromethyl)phenyl]prop-2-enamide
CID 66556108
(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol
CID 145270386
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-2-(prop-2-enoylamino)butanamide
CID 77269371
3-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]propanamide
CID 141238309
N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-(1-methylpiperidin-4-yl)prop-2-enamide
CID 78160786
4-(azepan-1-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
CID 66584216
(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 122235868
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-[2-[2-(dimethylamino)cyclopropyl]ethoxy]quinazolin-6-yl]prop-2-enamide
CID 175207261
1-[4-[4-(3,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25128361

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-hydroxyanilino)-7-methoxyquinazolin-6-yl]prop-2-enamide?
The IUPAC name of N-[4-(3-chloro-4-hydroxyanilino)-7-methoxyquinazolin-6-yl]prop-2-enamide (CID 53354143) is N-[4-(3-chloro-4-hydroxyanilino)-7-methoxyquinazolin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[4-(3-chloro-4-hydroxyanilino)-7-methoxyquinazolin-6-yl]prop-2-enamide?
The canonical SMILES for N-[4-(3-chloro-4-hydroxyanilino)-7-methoxyquinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(Nc3ccc(O)c(Cl)c3)ncnc2cc1OC.
What is the InChIKey of N-[4-(3-chloro-4-hydroxyanilino)-7-methoxyquinazolin-6-yl]prop-2-enamide?
The InChIKey is RWNQWERAIFBUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O3/c1-3-17(25)23-14-7-11-13(8-16(14)26-2)20-9-21-18(11)22-10-4-5-15(24)12(19)6-10/h3-9,24H,1H2,2H3,(H,23,25)(H,20,21,22).
What are the key properties of N-[4-(3-chloro-4-hydroxyanilino)-7-methoxyquinazolin-6-yl]prop-2-enamide?
N-[4-(3-chloro-4-hydroxyanilino)-7-methoxyquinazolin-6-yl]prop-2-enamide has a molecular weight of 370.80 g/mol, XLogP of 3.87, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-hydroxyanilino)-7-methoxyquinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 53354143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).