3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-N-methylbenzamide

C18H16FN5O2 — CID 22060808

IUPAC3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Nc2ncc(F)c(Nc3cccc(O)c3)n2)c1
InChIInChI=1S/C18H16FN5O2/c1-20-17(26)11-4-2-5-12(8-11)23-18-21-10-15(19)16(24-18)22-13-6-3-7-14(25)9-13/h2-10,25H,1H3,(H,20,26)(H2,21,22,23,24)
InChIKeyBDBAWWAVPBPYNT-UHFFFAOYSA-N
MW353.36 g/mol
LogP3.17
Rot. Bonds5

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

3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-N-methylbenzamide (PubChem CID 22060808) has the molecular formula C18H16FN5O2 and a molecular weight of 353.36 g/mol. Its IUPAC name is 3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-N-methylbenzamide
PubChem CID22060808
Molecular FormulaC18H16FN5O2
Molecular Weight353.36 g/mol
Exact Mass353.13
IUPAC Name3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Nc2ncc(F)c(Nc3cccc(O)c3)n2)c1
InChIInChI=1S/C18H16FN5O2/c1-20-17(26)11-4-2-5-12(8-11)23-18-21-10-15(19)16(24-18)22-13-6-3-7-14(25)9-13/h2-10,25H,1H3,(H,20,26)(H2,21,22,23,24)
InChIKeyBDBAWWAVPBPYNT-UHFFFAOYSA-N
XLogP3.17
TPSA99.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 22060666
[4-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenoxy]methyl N-methylcarbamate
CID 174489135
tert-butyl N-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]carbamate
CID 155926735
3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-[4-(trifluoromethyl)phenyl]benzamide
CID 127034842
ethyl 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]iminoacetate
CID 22061087
3-[[5-fluoro-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]phenol
CID 22060886
methyl 2-[6-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-2,3-dihydroindazol-1-yl]acetate
CID 66758708
6-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 22060318
5-fluoro-2-N,4-N-bis(3-methylsulfanylphenyl)pyrimidine-2,4-diamine
CID 1284769
5-fluoro-2-N,4-N-bis(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 22061080
methyl 3-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate
CID 162721140
N-(1,3-benzodioxol-5-yl)-3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzamide
CID 127035032

Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-N-methylbenzamide?
The IUPAC name of 3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-N-methylbenzamide (CID 22060808) is 3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-N-methylbenzamide?
The canonical SMILES for 3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-N-methylbenzamide is CNC(=O)c1cccc(Nc2ncc(F)c(Nc3cccc(O)c3)n2)c1.
What is the InChIKey of 3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-N-methylbenzamide?
The InChIKey is BDBAWWAVPBPYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O2/c1-20-17(26)11-4-2-5-12(8-11)23-18-21-10-15(19)16(24-18)22-13-6-3-7-14(25)9-13/h2-10,25H,1H3,(H,20,26)(H2,21,22,23,24).
What are the key properties of 3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-N-methylbenzamide?
3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-N-methylbenzamide has a molecular weight of 353.36 g/mol, XLogP of 3.17, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 22060808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).