2-[[4-[4-(4-fluorophenoxy)phenyl]quinazolin-2-yl]amino]butanediamide

C24H20FN5O3 — CID 66980134

IUPAC2-[[4-[4-(4-fluorophenoxy)phenyl]quinazolin-2-yl]amino]butanediamide
SMILESNC(=O)CC(Nc1nc(-c2ccc(Oc3ccc(F)cc3)cc2)c2ccccc2n1)C(N)=O
InChIInChI=1S/C24H20FN5O3/c25-15-7-11-17(12-8-15)33-16-9-5-14(6-10-16)22-18-3-1-2-4-19(18)28-24(30-22)29-20(23(27)32)13-21(26)31/h1-12,20H,13H2,(H2,26,31)(H2,27,32)(H,28,29,30)
InChIKeyVTHMFUXKHKCABU-UHFFFAOYSA-N
MW445.45 g/mol
LogP3.37
Rot. Bonds8

About 2-[[4-[4-(4-fluorophenoxy)phenyl]quinazolin-2-yl]amino]butanediamide

2-[[4-[4-(4-fluorophenoxy)phenyl]quinazolin-2-yl]amino]butanediamide (PubChem CID 66980134) has the molecular formula C24H20FN5O3 and a molecular weight of 445.45 g/mol. Its IUPAC name is 2-[[4-[4-(4-fluorophenoxy)phenyl]quinazolin-2-yl]amino]butanediamide.

Molecular Properties

Compound Name2-[[4-[4-(4-fluorophenoxy)phenyl]quinazolin-2-yl]amino]butanediamide
PubChem CID66980134
Molecular FormulaC24H20FN5O3
Molecular Weight445.45 g/mol
Exact Mass445.16
IUPAC Name2-[[4-[4-(4-fluorophenoxy)phenyl]quinazolin-2-yl]amino]butanediamide
SMILESNC(=O)CC(Nc1nc(-c2ccc(Oc3ccc(F)cc3)cc2)c2ccccc2n1)C(N)=O
InChIInChI=1S/C24H20FN5O3/c25-15-7-11-17(12-8-15)33-16-9-5-14(6-10-16)22-18-3-1-2-4-19(18)28-24(30-22)29-20(23(27)32)13-21(26)31/h1-12,20H,13H2,(H2,26,31)(H2,27,32)(H,28,29,30)
InChIKeyVTHMFUXKHKCABU-UHFFFAOYSA-N
XLogP3.37
TPSA133.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(4-fluorophenoxy)phenyl]quinazolin-2-yl]amino]butanediamide?
The IUPAC name of 2-[[4-[4-(4-fluorophenoxy)phenyl]quinazolin-2-yl]amino]butanediamide (CID 66980134) is 2-[[4-[4-(4-fluorophenoxy)phenyl]quinazolin-2-yl]amino]butanediamide.
What is the SMILES notation for 2-[[4-[4-(4-fluorophenoxy)phenyl]quinazolin-2-yl]amino]butanediamide?
The canonical SMILES for 2-[[4-[4-(4-fluorophenoxy)phenyl]quinazolin-2-yl]amino]butanediamide is NC(=O)CC(Nc1nc(-c2ccc(Oc3ccc(F)cc3)cc2)c2ccccc2n1)C(N)=O.
What is the InChIKey of 2-[[4-[4-(4-fluorophenoxy)phenyl]quinazolin-2-yl]amino]butanediamide?
The InChIKey is VTHMFUXKHKCABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN5O3/c25-15-7-11-17(12-8-15)33-16-9-5-14(6-10-16)22-18-3-1-2-4-19(18)28-24(30-22)29-20(23(27)32)13-21(26)31/h1-12,20H,13H2,(H2,26,31)(H2,27,32)(H,28,29,30).
What are the key properties of 2-[[4-[4-(4-fluorophenoxy)phenyl]quinazolin-2-yl]amino]butanediamide?
2-[[4-[4-(4-fluorophenoxy)phenyl]quinazolin-2-yl]amino]butanediamide has a molecular weight of 445.45 g/mol, XLogP of 3.37, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(4-fluorophenoxy)phenyl]quinazolin-2-yl]amino]butanediamide is sourced from PubChem (CID 66980134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).