4-[[2-amino-2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxamide

C18H15ClF3N5O — CID 66763498

IUPAC4-[[2-amino-2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(NCC(N)c3ccc(Cl)c(C(F)(F)F)c3)ncnc12
InChIInChI=1S/C18H15ClF3N5O/c19-13-5-4-9(6-12(13)18(20,21)22)14(23)7-25-17-11-3-1-2-10(16(24)28)15(11)26-8-27-17/h1-6,8,14H,7,23H2,(H2,24,28)(H,25,26,27)
InChIKeyXFBWNPAWMQWXRS-UHFFFAOYSA-N
MW409.80 g/mol
LogP3.51
Rot. Bonds5

About 4-[[2-amino-2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxamide

4-[[2-amino-2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxamide (PubChem CID 66763498) has the molecular formula C18H15ClF3N5O and a molecular weight of 409.80 g/mol. Its IUPAC name is 4-[[2-amino-2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[2-amino-2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxamide
PubChem CID66763498
Molecular FormulaC18H15ClF3N5O
Molecular Weight409.80 g/mol
Exact Mass409.09
IUPAC Name4-[[2-amino-2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(NCC(N)c3ccc(Cl)c(C(F)(F)F)c3)ncnc12
InChIInChI=1S/C18H15ClF3N5O/c19-13-5-4-9(6-12(13)18(20,21)22)14(23)7-25-17-11-3-1-2-10(16(24)28)15(11)26-8-27-17/h1-6,8,14H,7,23H2,(H2,24,28)(H,25,26,27)
InChIKeyXFBWNPAWMQWXRS-UHFFFAOYSA-N
XLogP3.51
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.80
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[2-amino-2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxamide (CID 66763498) is 4-[[2-amino-2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[2-amino-2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[2-amino-2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxamide is NC(=O)c1cccc2c(NCC(N)c3ccc(Cl)c(C(F)(F)F)c3)ncnc12.
What is the InChIKey of 4-[[2-amino-2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxamide?
The InChIKey is XFBWNPAWMQWXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N5O/c19-13-5-4-9(6-12(13)18(20,21)22)14(23)7-25-17-11-3-1-2-10(16(24)28)15(11)26-8-27-17/h1-6,8,14H,7,23H2,(H2,24,28)(H,25,26,27).
What are the key properties of 4-[[2-amino-2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxamide?
4-[[2-amino-2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxamide has a molecular weight of 409.80 g/mol, XLogP of 3.51, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-amino-2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxamide is sourced from PubChem (CID 66763498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).