[4-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenoxy]methyl N-methylcarbamate

C19H18FN5O4 — CID 174489135

IUPAC[4-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenoxy]methyl N-methylcarbamate
SMILESCNC(=O)OCOc1ccc(Nc2ncc(F)c(Nc3cccc(O)c3)n2)cc1
InChIInChI=1S/C19H18FN5O4/c1-21-19(27)29-11-28-15-7-5-12(6-8-15)24-18-22-10-16(20)17(25-18)23-13-3-2-4-14(26)9-13/h2-10,26H,11H2,1H3,(H,21,27)(H2,22,23,24,25)
InChIKeyJTBBYHAGCYKICZ-UHFFFAOYSA-N
MW399.38 g/mol
LogP3.50
Rot. Bonds7

About [4-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenoxy]methyl N-methylcarbamate

[4-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenoxy]methyl N-methylcarbamate (PubChem CID 174489135) has the molecular formula C19H18FN5O4 and a molecular weight of 399.38 g/mol. Its IUPAC name is [4-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenoxy]methyl N-methylcarbamate.

Molecular Properties

Compound Name[4-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenoxy]methyl N-methylcarbamate
PubChem CID174489135
Molecular FormulaC19H18FN5O4
Molecular Weight399.38 g/mol
Exact Mass399.13
IUPAC Name[4-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenoxy]methyl N-methylcarbamate
SMILESCNC(=O)OCOc1ccc(Nc2ncc(F)c(Nc3cccc(O)c3)n2)cc1
InChIInChI=1S/C19H18FN5O4/c1-21-19(27)29-11-28-15-7-5-12(6-8-15)24-18-22-10-16(20)17(25-18)23-13-3-2-4-14(26)9-13/h2-10,26H,11H2,1H3,(H,21,27)(H2,22,23,24,25)
InChIKeyJTBBYHAGCYKICZ-UHFFFAOYSA-N
XLogP3.50
TPSA117.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-N-methylbenzamide
CID 22060808
4-N-(3-aminophenyl)-5-fluoro-2-N-[4-(2-methoxyethoxymethoxy)phenyl]pyrimidine-2,4-diamine
CID 86724329
tert-butyl N-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]carbamate
CID 155926735
[3-[[5-fluoro-4-(2H-pyrido[3,2-b][1,4]oxazin-6-ylamino)pyrimidin-2-yl]amino]phenoxy]methyl N-methylcarbamate
CID 174489146
ethyl 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]iminoacetate
CID 22061087
methyl 2-[3-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]indazol-1-yl]acetate
CID 67413877
methyl 2-[5-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]acetate
CID 66759065
methyl 2-[6-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-2,3-dihydroindazol-1-yl]acetate
CID 66758708
2-[4-[[2-[4-(carboxymethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenoxy]acetic acid
CID 118729094
N-[3-[[2-[4-[2-(2-aminoethoxy)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 129028251
3-[[5-fluoro-2-[[2-(hydroxymethyl)-1H-indol-5-yl]amino]pyrimidin-4-yl]amino]phenol
CID 22060324
5-fluoro-2-N,4-N-bis(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 22061080

Frequently Asked Questions

What is the IUPAC name of [4-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenoxy]methyl N-methylcarbamate?
The IUPAC name of [4-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenoxy]methyl N-methylcarbamate (CID 174489135) is [4-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenoxy]methyl N-methylcarbamate.
What is the SMILES notation for [4-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenoxy]methyl N-methylcarbamate?
The canonical SMILES for [4-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenoxy]methyl N-methylcarbamate is CNC(=O)OCOc1ccc(Nc2ncc(F)c(Nc3cccc(O)c3)n2)cc1.
What is the InChIKey of [4-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenoxy]methyl N-methylcarbamate?
The InChIKey is JTBBYHAGCYKICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O4/c1-21-19(27)29-11-28-15-7-5-12(6-8-15)24-18-22-10-16(20)17(25-18)23-13-3-2-4-14(26)9-13/h2-10,26H,11H2,1H3,(H,21,27)(H2,22,23,24,25).
What are the key properties of [4-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenoxy]methyl N-methylcarbamate?
[4-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenoxy]methyl N-methylcarbamate has a molecular weight of 399.38 g/mol, XLogP of 3.50, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenoxy]methyl N-methylcarbamate is sourced from PubChem (CID 174489135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).