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

C19H19ClFN5O — CID 127043731

IUPACN-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-(dimethylamino)propanamide
SMILESCN(C)CCC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C19H19ClFN5O/c1-26(2)8-7-18(27)24-12-4-6-17-14(9-12)19(23-11-22-17)25-13-3-5-16(21)15(20)10-13/h3-6,9-11H,7-8H2,1-2H3,(H,24,27)(H,22,23,25)
InChIKeyRFAZLOIPDUCEQS-UHFFFAOYSA-N
MW387.85 g/mol
LogP4.06
Rot. Bonds6

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

N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-(dimethylamino)propanamide (PubChem CID 127043731) has the molecular formula C19H19ClFN5O and a molecular weight of 387.85 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-(dimethylamino)propanamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-(dimethylamino)propanamide
PubChem CID127043731
Molecular FormulaC19H19ClFN5O
Molecular Weight387.85 g/mol
Exact Mass387.13
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-(dimethylamino)propanamide
SMILESCN(C)CCC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C19H19ClFN5O/c1-26(2)8-7-18(27)24-12-4-6-17-14(9-12)19(23-11-22-17)25-13-3-5-16(21)15(20)10-13/h3-6,9-11H,7-8H2,1-2H3,(H,24,27)(H,22,23,25)
InChIKeyRFAZLOIPDUCEQS-UHFFFAOYSA-N
XLogP4.06
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.85
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-(dimethylamino)propanamide?
The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-(dimethylamino)propanamide (CID 127043731) is N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-(dimethylamino)propanamide.
What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-(dimethylamino)propanamide?
The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-(dimethylamino)propanamide is CN(C)CCC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1.
What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-(dimethylamino)propanamide?
The InChIKey is RFAZLOIPDUCEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN5O/c1-26(2)8-7-18(27)24-12-4-6-17-14(9-12)19(23-11-22-17)25-13-3-5-16(21)15(20)10-13/h3-6,9-11H,7-8H2,1-2H3,(H,24,27)(H,22,23,25).
What are the key properties of N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-(dimethylamino)propanamide?
N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-(dimethylamino)propanamide has a molecular weight of 387.85 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-(dimethylamino)propanamide is sourced from PubChem (CID 127043731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).