tert-butyl 2-acetamido-5-amino-4-(3-chloro-4-fluoroanilino)quinazoline-6-carboxylate

C21H21ClFN5O3 — CID 150396436

IUPACtert-butyl 2-acetamido-5-amino-4-(3-chloro-4-fluoroanilino)quinazoline-6-carboxylate
SMILESCC(=O)Nc1nc(Nc2ccc(F)c(Cl)c2)c2c(N)c(C(=O)OC(C)(C)C)ccc2n1
InChIInChI=1S/C21H21ClFN5O3/c1-10(29)25-20-27-15-8-6-12(19(30)31-21(2,3)4)17(24)16(15)18(28-20)26-11-5-7-14(23)13(22)9-11/h5-9H,24H2,1-4H3,(H2,25,26,27,28,29)
InChIKeyHCVHALFKLKUNLS-UHFFFAOYSA-N
MW445.88 g/mol
LogP4.66
Rot. Bonds4

About tert-butyl 2-acetamido-5-amino-4-(3-chloro-4-fluoroanilino)quinazoline-6-carboxylate

tert-butyl 2-acetamido-5-amino-4-(3-chloro-4-fluoroanilino)quinazoline-6-carboxylate (PubChem CID 150396436) has the molecular formula C21H21ClFN5O3 and a molecular weight of 445.88 g/mol. Its IUPAC name is tert-butyl 2-acetamido-5-amino-4-(3-chloro-4-fluoroanilino)quinazoline-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-acetamido-5-amino-4-(3-chloro-4-fluoroanilino)quinazoline-6-carboxylate
PubChem CID150396436
Molecular FormulaC21H21ClFN5O3
Molecular Weight445.88 g/mol
Exact Mass445.13
IUPAC Nametert-butyl 2-acetamido-5-amino-4-(3-chloro-4-fluoroanilino)quinazoline-6-carboxylate
SMILESCC(=O)Nc1nc(Nc2ccc(F)c(Cl)c2)c2c(N)c(C(=O)OC(C)(C)C)ccc2n1
InChIInChI=1S/C21H21ClFN5O3/c1-10(29)25-20-27-15-8-6-12(19(30)31-21(2,3)4)17(24)16(15)18(28-20)26-11-5-7-14(23)13(22)9-11/h5-9H,24H2,1-4H3,(H2,25,26,27,28,29)
InChIKeyHCVHALFKLKUNLS-UHFFFAOYSA-N
XLogP4.66
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.88
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-acetamido-5-amino-4-(3-chloro-4-fluoroanilino)quinazoline-6-carboxylate?
The IUPAC name of tert-butyl 2-acetamido-5-amino-4-(3-chloro-4-fluoroanilino)quinazoline-6-carboxylate (CID 150396436) is tert-butyl 2-acetamido-5-amino-4-(3-chloro-4-fluoroanilino)quinazoline-6-carboxylate.
What is the SMILES notation for tert-butyl 2-acetamido-5-amino-4-(3-chloro-4-fluoroanilino)quinazoline-6-carboxylate?
The canonical SMILES for tert-butyl 2-acetamido-5-amino-4-(3-chloro-4-fluoroanilino)quinazoline-6-carboxylate is CC(=O)Nc1nc(Nc2ccc(F)c(Cl)c2)c2c(N)c(C(=O)OC(C)(C)C)ccc2n1.
What is the InChIKey of tert-butyl 2-acetamido-5-amino-4-(3-chloro-4-fluoroanilino)quinazoline-6-carboxylate?
The InChIKey is HCVHALFKLKUNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5O3/c1-10(29)25-20-27-15-8-6-12(19(30)31-21(2,3)4)17(24)16(15)18(28-20)26-11-5-7-14(23)13(22)9-11/h5-9H,24H2,1-4H3,(H2,25,26,27,28,29).
What are the key properties of tert-butyl 2-acetamido-5-amino-4-(3-chloro-4-fluoroanilino)quinazoline-6-carboxylate?
tert-butyl 2-acetamido-5-amino-4-(3-chloro-4-fluoroanilino)quinazoline-6-carboxylate has a molecular weight of 445.88 g/mol, XLogP of 4.66, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-acetamido-5-amino-4-(3-chloro-4-fluoroanilino)quinazoline-6-carboxylate is sourced from PubChem (CID 150396436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).