2-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-6,7-dimethoxyquinazoline-2,4-diamine

C22H25FN4O3 — CID 133298545

IUPAC2-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-6,7-dimethoxyquinazoline-2,4-diamine
SMILESCOc1cc2nc(NCC3(c4ccc(F)cc4)CCOCC3)nc(N)c2cc1OC
InChIInChI=1S/C22H25FN4O3/c1-28-18-11-16-17(12-19(18)29-2)26-21(27-20(16)24)25-13-22(7-9-30-10-8-22)14-3-5-15(23)6-4-14/h3-6,11-12H,7-10,13H2,1-2H3,(H3,24,25,26,27)
InChIKeyAHHVGRFJKBAGMZ-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.53
Rot. Bonds6

About 2-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-6,7-dimethoxyquinazoline-2,4-diamine

2-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-6,7-dimethoxyquinazoline-2,4-diamine (PubChem CID 133298545) has the molecular formula C22H25FN4O3 and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-6,7-dimethoxyquinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-6,7-dimethoxyquinazoline-2,4-diamine
PubChem CID133298545
Molecular FormulaC22H25FN4O3
Molecular Weight412.47 g/mol
Exact Mass412.19
IUPAC Name2-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-6,7-dimethoxyquinazoline-2,4-diamine
SMILESCOc1cc2nc(NCC3(c4ccc(F)cc4)CCOCC3)nc(N)c2cc1OC
InChIInChI=1S/C22H25FN4O3/c1-28-18-11-16-17(12-19(18)29-2)26-21(27-20(16)24)25-13-22(7-9-30-10-8-22)14-3-5-15(23)6-4-14/h3-6,11-12H,7-10,13H2,1-2H3,(H3,24,25,26,27)
InChIKeyAHHVGRFJKBAGMZ-UHFFFAOYSA-N
XLogP3.53
TPSA91.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-6,7-dimethoxyquinazoline-2,4-diamine?
The IUPAC name of 2-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-6,7-dimethoxyquinazoline-2,4-diamine (CID 133298545) is 2-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-6,7-dimethoxyquinazoline-2,4-diamine.
What is the SMILES notation for 2-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-6,7-dimethoxyquinazoline-2,4-diamine?
The canonical SMILES for 2-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-6,7-dimethoxyquinazoline-2,4-diamine is COc1cc2nc(NCC3(c4ccc(F)cc4)CCOCC3)nc(N)c2cc1OC.
What is the InChIKey of 2-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-6,7-dimethoxyquinazoline-2,4-diamine?
The InChIKey is AHHVGRFJKBAGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O3/c1-28-18-11-16-17(12-19(18)29-2)26-21(27-20(16)24)25-13-22(7-9-30-10-8-22)14-3-5-15(23)6-4-14/h3-6,11-12H,7-10,13H2,1-2H3,(H3,24,25,26,27).
What are the key properties of 2-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-6,7-dimethoxyquinazoline-2,4-diamine?
2-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-6,7-dimethoxyquinazoline-2,4-diamine has a molecular weight of 412.47 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-6,7-dimethoxyquinazoline-2,4-diamine is sourced from PubChem (CID 133298545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).