N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-(dimethylamino)propanamide

C21H23ClFN5O2 — CID 70690021

IUPACN-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-(dimethylamino)propanamide
SMILESCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)CCN(C)C
InChIInChI=1S/C21H23ClFN5O2/c1-4-30-19-11-17-14(10-18(19)27-20(29)7-8-28(2)3)21(25-12-24-17)26-13-5-6-16(23)15(22)9-13/h5-6,9-12H,4,7-8H2,1-3H3,(H,27,29)(H,24,25,26)
InChIKeyVZTGBLZWTYWXAI-UHFFFAOYSA-N
MW431.90 g/mol
LogP4.45
Rot. Bonds8

About N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-(dimethylamino)propanamide

N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-(dimethylamino)propanamide (PubChem CID 70690021) has the molecular formula C21H23ClFN5O2 and a molecular weight of 431.90 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-(dimethylamino)propanamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-(dimethylamino)propanamide
PubChem CID70690021
Molecular FormulaC21H23ClFN5O2
Molecular Weight431.90 g/mol
Exact Mass431.15
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-(dimethylamino)propanamide
SMILESCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)CCN(C)C
InChIInChI=1S/C21H23ClFN5O2/c1-4-30-19-11-17-14(10-18(19)27-20(29)7-8-28(2)3)21(25-12-24-17)26-13-5-6-16(23)15(22)9-13/h5-6,9-12H,4,7-8H2,1-3H3,(H,27,29)(H,24,25,26)
InChIKeyVZTGBLZWTYWXAI-UHFFFAOYSA-N
XLogP4.45
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-(dimethylamino)propanamide?
The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-(dimethylamino)propanamide (CID 70690021) is N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-(dimethylamino)propanamide.
What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-(dimethylamino)propanamide?
The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-(dimethylamino)propanamide is CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)CCN(C)C.
What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-(dimethylamino)propanamide?
The InChIKey is VZTGBLZWTYWXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN5O2/c1-4-30-19-11-17-14(10-18(19)27-20(29)7-8-28(2)3)21(25-12-24-17)26-13-5-6-16(23)15(22)9-13/h5-6,9-12H,4,7-8H2,1-3H3,(H,27,29)(H,24,25,26).
What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-(dimethylamino)propanamide?
N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-(dimethylamino)propanamide has a molecular weight of 431.90 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-(dimethylamino)propanamide is sourced from PubChem (CID 70690021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).