7-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-fluorophenyl]-4-N-methylquinazoline-2,4-diamine

C21H23FN4O3 — CID 11654995

IUPAC7-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-fluorophenyl]-4-N-methylquinazoline-2,4-diamine
SMILESCNc1nc(N)nc2cc(-c3c(F)cccc3OCC3COC(C)(C)O3)ccc12
InChIInChI=1S/C21H23FN4O3/c1-21(2)28-11-13(29-21)10-27-17-6-4-5-15(22)18(17)12-7-8-14-16(9-12)25-20(23)26-19(14)24-3/h4-9,13H,10-11H2,1-3H3,(H3,23,24,25,26)
InChIKeyFFRBXIGLXQDKQP-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.59
Rot. Bonds5

About 7-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-fluorophenyl]-4-N-methylquinazoline-2,4-diamine

7-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-fluorophenyl]-4-N-methylquinazoline-2,4-diamine (PubChem CID 11654995) has the molecular formula C21H23FN4O3 and a molecular weight of 398.44 g/mol. Its IUPAC name is 7-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-fluorophenyl]-4-N-methylquinazoline-2,4-diamine.

Molecular Properties

Compound Name7-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-fluorophenyl]-4-N-methylquinazoline-2,4-diamine
PubChem CID11654995
Molecular FormulaC21H23FN4O3
Molecular Weight398.44 g/mol
Exact Mass398.18
IUPAC Name7-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-fluorophenyl]-4-N-methylquinazoline-2,4-diamine
SMILESCNc1nc(N)nc2cc(-c3c(F)cccc3OCC3COC(C)(C)O3)ccc12
InChIInChI=1S/C21H23FN4O3/c1-21(2)28-11-13(29-21)10-27-17-6-4-5-15(22)18(17)12-7-8-14-16(9-12)25-20(23)26-19(14)24-3/h4-9,13H,10-11H2,1-3H3,(H3,23,24,25,26)
InChIKeyFFRBXIGLXQDKQP-UHFFFAOYSA-N
XLogP3.59
TPSA91.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-fluorophenyl]-4-N-methylquinazoline-2,4-diamine?
The IUPAC name of 7-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-fluorophenyl]-4-N-methylquinazoline-2,4-diamine (CID 11654995) is 7-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-fluorophenyl]-4-N-methylquinazoline-2,4-diamine.
What is the SMILES notation for 7-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-fluorophenyl]-4-N-methylquinazoline-2,4-diamine?
The canonical SMILES for 7-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-fluorophenyl]-4-N-methylquinazoline-2,4-diamine is CNc1nc(N)nc2cc(-c3c(F)cccc3OCC3COC(C)(C)O3)ccc12.
What is the InChIKey of 7-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-fluorophenyl]-4-N-methylquinazoline-2,4-diamine?
The InChIKey is FFRBXIGLXQDKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3/c1-21(2)28-11-13(29-21)10-27-17-6-4-5-15(22)18(17)12-7-8-14-16(9-12)25-20(23)26-19(14)24-3/h4-9,13H,10-11H2,1-3H3,(H3,23,24,25,26).
What are the key properties of 7-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-fluorophenyl]-4-N-methylquinazoline-2,4-diamine?
7-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-fluorophenyl]-4-N-methylquinazoline-2,4-diamine has a molecular weight of 398.44 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-fluorophenyl]-4-N-methylquinazoline-2,4-diamine is sourced from PubChem (CID 11654995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).