9-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]-3,5-dihydro-2H-pyrimido[2,1-c][1,4]benzoxazin-1-one

C21H17FN6O3 — CID 90687358

IUPAC9-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]-3,5-dihydro-2H-pyrimido[2,1-c][1,4]benzoxazin-1-one
SMILESO=C1CCN=C2COc3ccc(Nc4nc(Nc5cccc(O)c5)ncc4F)cc3N12
InChIInChI=1S/C21H17FN6O3/c22-15-10-24-21(26-12-2-1-3-14(29)8-12)27-20(15)25-13-4-5-17-16(9-13)28-18(11-31-17)23-7-6-19(28)30/h1-5,8-10,29H,6-7,11H2,(H2,24,25,26,27)
InChIKeyZKDPJBCXCGYTHS-UHFFFAOYSA-N
MW420.40 g/mol
LogP3.34
Rot. Bonds4

About 9-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]-3,5-dihydro-2H-pyrimido[2,1-c][1,4]benzoxazin-1-one

9-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]-3,5-dihydro-2H-pyrimido[2,1-c][1,4]benzoxazin-1-one (PubChem CID 90687358) has the molecular formula C21H17FN6O3 and a molecular weight of 420.40 g/mol. Its IUPAC name is 9-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]-3,5-dihydro-2H-pyrimido[2,1-c][1,4]benzoxazin-1-one.

Molecular Properties

Compound Name9-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]-3,5-dihydro-2H-pyrimido[2,1-c][1,4]benzoxazin-1-one
PubChem CID90687358
Molecular FormulaC21H17FN6O3
Molecular Weight420.40 g/mol
Exact Mass420.13
IUPAC Name9-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]-3,5-dihydro-2H-pyrimido[2,1-c][1,4]benzoxazin-1-one
SMILESO=C1CCN=C2COc3ccc(Nc4nc(Nc5cccc(O)c5)ncc4F)cc3N12
InChIInChI=1S/C21H17FN6O3/c22-15-10-24-21(26-12-2-1-3-14(29)8-12)27-20(15)25-13-4-5-17-16(9-13)28-18(11-31-17)23-7-6-19(28)30/h1-5,8-10,29H,6-7,11H2,(H2,24,25,26,27)
InChIKeyZKDPJBCXCGYTHS-UHFFFAOYSA-N
XLogP3.34
TPSA111.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 9-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]-3,5-dihydro-2H-pyrimido[2,1-c][1,4]benzoxazin-1-one with MolForge

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Launch Full Analysis

Related Compounds

3-[[2-(2H-1,4-benzoxazin-7-ylamino)-5-fluoropyrimidin-4-yl]amino]phenol
CID 66759945
3-[[4-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 67047010
[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
methyl 2-[6-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-2,3-dihydroindazol-1-yl]acetate
CID 66758708
2-[3-[[5-fluoro-4-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylamino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
CID 150054466
methyl 2-[5-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]acetate
CID 66759065
3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-N-methylbenzamide
CID 22060808
tert-butyl N-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]carbamate
CID 155926735
[4-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenoxy]methyl N-methylcarbamate
CID 174489135
N2-(3,4-ethylenedioxyphenyl)-5-fluoro-N4-(3-hydroxyborylphenyl)-2,4-pyrimidinediamine
CID 22060771
6-[[5-fluoro-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one
CID 59405686

Frequently Asked Questions

What is the IUPAC name of 9-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]-3,5-dihydro-2H-pyrimido[2,1-c][1,4]benzoxazin-1-one?
The IUPAC name of 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) is 9-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]-3,5-dihydro-2H-pyrimido[2,1-c][1,4]benzoxazin-1-one.
What is the SMILES notation for 9-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]-3,5-dihydro-2H-pyrimido[2,1-c][1,4]benzoxazin-1-one?
The canonical SMILES for 9-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]-3,5-dihydro-2H-pyrimido[2,1-c][1,4]benzoxazin-1-one is O=C1CCN=C2COc3ccc(Nc4nc(Nc5cccc(O)c5)ncc4F)cc3N12.
What is the InChIKey of 9-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]-3,5-dihydro-2H-pyrimido[2,1-c][1,4]benzoxazin-1-one?
The InChIKey is ZKDPJBCXCGYTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6O3/c22-15-10-24-21(26-12-2-1-3-14(29)8-12)27-20(15)25-13-4-5-17-16(9-13)28-18(11-31-17)23-7-6-19(28)30/h1-5,8-10,29H,6-7,11H2,(H2,24,25,26,27).
What are the key properties of 9-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]-3,5-dihydro-2H-pyrimido[2,1-c][1,4]benzoxazin-1-one?
9-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]-3,5-dihydro-2H-pyrimido[2,1-c][1,4]benzoxazin-1-one has a molecular weight of 420.40 g/mol, XLogP of 3.34, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]-3,5-dihydro-2H-pyrimido[2,1-c][1,4]benzoxazin-1-one is sourced from PubChem (CID 90687358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).