3-[[2-(2H-1,4-benzoxazin-7-ylamino)-5-fluoropyrimidin-4-yl]amino]phenol

C18H14FN5O2 — CID 66759945

IUPAC3-[[2-(2H-1,4-benzoxazin-7-ylamino)-5-fluoropyrimidin-4-yl]amino]phenol
SMILESOc1cccc(Nc2nc(Nc3ccc4c(c3)OCC=N4)ncc2F)c1
InChIInChI=1S/C18H14FN5O2/c19-14-10-21-18(24-17(14)22-11-2-1-3-13(25)8-11)23-12-4-5-15-16(9-12)26-7-6-20-15/h1-6,8-10,25H,7H2,(H2,21,22,23,24)
InChIKeyJLCZJWITILTLBU-UHFFFAOYSA-N
MW351.34 g/mol
LogP3.90
Rot. Bonds4

About 3-[[2-(2H-1,4-benzoxazin-7-ylamino)-5-fluoropyrimidin-4-yl]amino]phenol

3-[[2-(2H-1,4-benzoxazin-7-ylamino)-5-fluoropyrimidin-4-yl]amino]phenol (PubChem CID 66759945) has the molecular formula C18H14FN5O2 and a molecular weight of 351.34 g/mol. Its IUPAC name is 3-[[2-(2H-1,4-benzoxazin-7-ylamino)-5-fluoropyrimidin-4-yl]amino]phenol.

Molecular Properties

Compound Name3-[[2-(2H-1,4-benzoxazin-7-ylamino)-5-fluoropyrimidin-4-yl]amino]phenol
PubChem CID66759945
Molecular FormulaC18H14FN5O2
Molecular Weight351.34 g/mol
Exact Mass351.11
IUPAC Name3-[[2-(2H-1,4-benzoxazin-7-ylamino)-5-fluoropyrimidin-4-yl]amino]phenol
SMILESOc1cccc(Nc2nc(Nc3ccc4c(c3)OCC=N4)ncc2F)c1
InChIInChI=1S/C18H14FN5O2/c19-14-10-21-18(24-17(14)22-11-2-1-3-13(25)8-11)23-12-4-5-15-16(9-12)26-7-6-20-15/h1-6,8-10,25H,7H2,(H2,21,22,23,24)
InChIKeyJLCZJWITILTLBU-UHFFFAOYSA-N
XLogP3.90
TPSA91.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[5-fluoro-2-[[2-(hydroxymethyl)-1H-indol-5-yl]amino]pyrimidin-4-yl]amino]phenol
CID 22060324
3-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-5-fluoropyrimidin-4-yl]amino]phenol
CID 22060632
3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-N-methylbenzamide
CID 22060808
N2-(3,4-ethylenedioxyphenyl)-5-fluoro-N4-(3-hydroxyborylphenyl)-2,4-pyrimidinediamine
CID 22060771
9-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]-3,5-dihydro-2H-pyrimido[2,1-c][1,4]benzoxazin-1-one
CID 90687358
[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 22060666
6-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 22060318
3-[[5-fluoro-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]phenol
CID 22060886
tert-butyl N-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]carbamate
CID 155926735
2-N,4-N-bis(3-aminophenyl)-5-fluoropyrimidine-2,4-diamine;hydron
CID 69247498
[4-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenoxy]methyl N-methylcarbamate
CID 174489135
5-fluoro-2-N,4-N-bis(3-phenylphenyl)pyrimidine-2,4-diamine
CID 66759549

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2H-1,4-benzoxazin-7-ylamino)-5-fluoropyrimidin-4-yl]amino]phenol?
The IUPAC name of 3-[[2-(2H-1,4-benzoxazin-7-ylamino)-5-fluoropyrimidin-4-yl]amino]phenol (CID 66759945) is 3-[[2-(2H-1,4-benzoxazin-7-ylamino)-5-fluoropyrimidin-4-yl]amino]phenol.
What is the SMILES notation for 3-[[2-(2H-1,4-benzoxazin-7-ylamino)-5-fluoropyrimidin-4-yl]amino]phenol?
The canonical SMILES for 3-[[2-(2H-1,4-benzoxazin-7-ylamino)-5-fluoropyrimidin-4-yl]amino]phenol is Oc1cccc(Nc2nc(Nc3ccc4c(c3)OCC=N4)ncc2F)c1.
What is the InChIKey of 3-[[2-(2H-1,4-benzoxazin-7-ylamino)-5-fluoropyrimidin-4-yl]amino]phenol?
The InChIKey is JLCZJWITILTLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O2/c19-14-10-21-18(24-17(14)22-11-2-1-3-13(25)8-11)23-12-4-5-15-16(9-12)26-7-6-20-15/h1-6,8-10,25H,7H2,(H2,21,22,23,24).
What are the key properties of 3-[[2-(2H-1,4-benzoxazin-7-ylamino)-5-fluoropyrimidin-4-yl]amino]phenol?
3-[[2-(2H-1,4-benzoxazin-7-ylamino)-5-fluoropyrimidin-4-yl]amino]phenol has a molecular weight of 351.34 g/mol, XLogP of 3.90, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2H-1,4-benzoxazin-7-ylamino)-5-fluoropyrimidin-4-yl]amino]phenol is sourced from PubChem (CID 66759945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).