4-[[1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide

C18H18FN5O — CID 66762174

IUPAC4-[[1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide
SMILESCNCC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(F)c1
InChIInChI=1S/C18H18FN5O/c1-21-9-15(11-4-2-5-12(19)8-11)24-18-14-7-3-6-13(17(20)25)16(14)22-10-23-18/h2-8,10,15,21H,9H2,1H3,(H2,20,25)(H,22,23,24)
InChIKeyRBMOLIOJAWRTIV-UHFFFAOYSA-N
MW339.37 g/mol
LogP2.24
Rot. Bonds6

About 4-[[1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide

4-[[1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide (PubChem CID 66762174) has the molecular formula C18H18FN5O and a molecular weight of 339.37 g/mol. Its IUPAC name is 4-[[1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide
PubChem CID66762174
Molecular FormulaC18H18FN5O
Molecular Weight339.37 g/mol
Exact Mass339.15
IUPAC Name4-[[1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide
SMILESCNCC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(F)c1
InChIInChI=1S/C18H18FN5O/c1-21-9-15(11-4-2-5-12(19)8-11)24-18-14-7-3-6-13(17(20)25)16(14)22-10-23-18/h2-8,10,15,21H,9H2,1H3,(H2,20,25)(H,22,23,24)
InChIKeyRBMOLIOJAWRTIV-UHFFFAOYSA-N
XLogP2.24
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide (CID 66762174) is 4-[[1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide is CNCC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(F)c1.
What is the InChIKey of 4-[[1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide?
The InChIKey is RBMOLIOJAWRTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O/c1-21-9-15(11-4-2-5-12(19)8-11)24-18-14-7-3-6-13(17(20)25)16(14)22-10-23-18/h2-8,10,15,21H,9H2,1H3,(H2,20,25)(H,22,23,24).
What are the key properties of 4-[[1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide?
4-[[1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide has a molecular weight of 339.37 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-fluorophenyl)-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide is sourced from PubChem (CID 66762174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).