2-[5-[[5-fluoro-4-(3-hydroxy-4-methylanilino)pyrimidin-2-yl]amino]cyclohexa-1,5-dien-1-yl]oxy-N-methylacetamide

C20H22FN5O3 — CID 131704402

IUPAC2-[5-[[5-fluoro-4-(3-hydroxy-4-methylanilino)pyrimidin-2-yl]amino]cyclohexa-1,5-dien-1-yl]oxy-N-methylacetamide
SMILESCNC(=O)COC1=CCCC(Nc2ncc(F)c(Nc3ccc(C)c(O)c3)n2)=C1
InChIInChI=1S/C20H22FN5O3/c1-12-6-7-14(9-17(12)27)24-19-16(21)10-23-20(26-19)25-13-4-3-5-15(8-13)29-11-18(28)22-2/h5-10,27H,3-4,11H2,1-2H3,(H,22,28)(H2,23,24,25,26)
InChIKeyUQRKVRJWTOUWTA-UHFFFAOYSA-N
MW399.43 g/mol
LogP3.11
Rot. Bonds7

About 2-[5-[[5-fluoro-4-(3-hydroxy-4-methylanilino)pyrimidin-2-yl]amino]cyclohexa-1,5-dien-1-yl]oxy-N-methylacetamide

2-[5-[[5-fluoro-4-(3-hydroxy-4-methylanilino)pyrimidin-2-yl]amino]cyclohexa-1,5-dien-1-yl]oxy-N-methylacetamide (PubChem CID 131704402) has the molecular formula C20H22FN5O3 and a molecular weight of 399.43 g/mol. Its IUPAC name is 2-[5-[[5-fluoro-4-(3-hydroxy-4-methylanilino)pyrimidin-2-yl]amino]cyclohexa-1,5-dien-1-yl]oxy-N-methylacetamide.

Molecular Properties

Compound Name2-[5-[[5-fluoro-4-(3-hydroxy-4-methylanilino)pyrimidin-2-yl]amino]cyclohexa-1,5-dien-1-yl]oxy-N-methylacetamide
PubChem CID131704402
Molecular FormulaC20H22FN5O3
Molecular Weight399.43 g/mol
Exact Mass399.17
IUPAC Name2-[5-[[5-fluoro-4-(3-hydroxy-4-methylanilino)pyrimidin-2-yl]amino]cyclohexa-1,5-dien-1-yl]oxy-N-methylacetamide
SMILESCNC(=O)COC1=CCCC(Nc2ncc(F)c(Nc3ccc(C)c(O)c3)n2)=C1
InChIInChI=1S/C20H22FN5O3/c1-12-6-7-14(9-17(12)27)24-19-16(21)10-23-20(26-19)25-13-4-3-5-15(8-13)29-11-18(28)22-2/h5-10,27H,3-4,11H2,1-2H3,(H,22,28)(H2,23,24,25,26)
InChIKeyUQRKVRJWTOUWTA-UHFFFAOYSA-N
XLogP3.11
TPSA108.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[5-fluoro-4-(3-hydroxy-4-methylanilino)pyrimidin-2-yl]amino]cyclohexa-1,5-dien-1-yl]oxy-N-methylacetamide?
The IUPAC name of 2-[5-[[5-fluoro-4-(3-hydroxy-4-methylanilino)pyrimidin-2-yl]amino]cyclohexa-1,5-dien-1-yl]oxy-N-methylacetamide (CID 131704402) is 2-[5-[[5-fluoro-4-(3-hydroxy-4-methylanilino)pyrimidin-2-yl]amino]cyclohexa-1,5-dien-1-yl]oxy-N-methylacetamide.
What is the SMILES notation for 2-[5-[[5-fluoro-4-(3-hydroxy-4-methylanilino)pyrimidin-2-yl]amino]cyclohexa-1,5-dien-1-yl]oxy-N-methylacetamide?
The canonical SMILES for 2-[5-[[5-fluoro-4-(3-hydroxy-4-methylanilino)pyrimidin-2-yl]amino]cyclohexa-1,5-dien-1-yl]oxy-N-methylacetamide is CNC(=O)COC1=CCCC(Nc2ncc(F)c(Nc3ccc(C)c(O)c3)n2)=C1.
What is the InChIKey of 2-[5-[[5-fluoro-4-(3-hydroxy-4-methylanilino)pyrimidin-2-yl]amino]cyclohexa-1,5-dien-1-yl]oxy-N-methylacetamide?
The InChIKey is UQRKVRJWTOUWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O3/c1-12-6-7-14(9-17(12)27)24-19-16(21)10-23-20(26-19)25-13-4-3-5-15(8-13)29-11-18(28)22-2/h5-10,27H,3-4,11H2,1-2H3,(H,22,28)(H2,23,24,25,26).
What are the key properties of 2-[5-[[5-fluoro-4-(3-hydroxy-4-methylanilino)pyrimidin-2-yl]amino]cyclohexa-1,5-dien-1-yl]oxy-N-methylacetamide?
2-[5-[[5-fluoro-4-(3-hydroxy-4-methylanilino)pyrimidin-2-yl]amino]cyclohexa-1,5-dien-1-yl]oxy-N-methylacetamide has a molecular weight of 399.43 g/mol, XLogP of 3.11, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[5-fluoro-4-(3-hydroxy-4-methylanilino)pyrimidin-2-yl]amino]cyclohexa-1,5-dien-1-yl]oxy-N-methylacetamide is sourced from PubChem (CID 131704402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).