2-[5-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylcyclohexa-1,5-dien-1-yl]oxy-N-methylacetamide

C21H23ClFN5O3 — CID 131704404

IUPAC2-[5-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylcyclohexa-1,5-dien-1-yl]oxy-N-methylacetamide
SMILESCNC(=O)COC1=C(C)CCC(Nc2ncc(F)c(Nc3ccc(OC)c(Cl)c3)n2)=C1
InChIInChI=1S/C21H23ClFN5O3/c1-12-4-5-14(9-18(12)31-11-19(29)24-2)27-21-25-10-16(23)20(28-21)26-13-6-7-17(30-3)15(22)8-13/h6-10H,4-5,11H2,1-3H3,(H,24,29)(H2,25,26,27,28)
InChIKeyQZJKTZASFYOLKH-UHFFFAOYSA-N
MW447.90 g/mol
LogP4.15
Rot. Bonds8

About 2-[5-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylcyclohexa-1,5-dien-1-yl]oxy-N-methylacetamide

2-[5-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylcyclohexa-1,5-dien-1-yl]oxy-N-methylacetamide (PubChem CID 131704404) has the molecular formula C21H23ClFN5O3 and a molecular weight of 447.90 g/mol. Its IUPAC name is 2-[5-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylcyclohexa-1,5-dien-1-yl]oxy-N-methylacetamide.

Molecular Properties

Compound Name2-[5-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylcyclohexa-1,5-dien-1-yl]oxy-N-methylacetamide
PubChem CID131704404
Molecular FormulaC21H23ClFN5O3
Molecular Weight447.90 g/mol
Exact Mass447.15
IUPAC Name2-[5-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylcyclohexa-1,5-dien-1-yl]oxy-N-methylacetamide
SMILESCNC(=O)COC1=C(C)CCC(Nc2ncc(F)c(Nc3ccc(OC)c(Cl)c3)n2)=C1
InChIInChI=1S/C21H23ClFN5O3/c1-12-4-5-14(9-18(12)31-11-19(29)24-2)27-21-25-10-16(23)20(28-21)26-13-6-7-17(30-3)15(22)8-13/h6-10H,4-5,11H2,1-3H3,(H,24,29)(H2,25,26,27,28)
InChIKeyQZJKTZASFYOLKH-UHFFFAOYSA-N
XLogP4.15
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.90
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylcyclohexa-1,5-dien-1-yl]oxy-N-methylacetamide?
The IUPAC name of 2-[5-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylcyclohexa-1,5-dien-1-yl]oxy-N-methylacetamide (CID 131704404) is 2-[5-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylcyclohexa-1,5-dien-1-yl]oxy-N-methylacetamide.
What is the SMILES notation for 2-[5-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylcyclohexa-1,5-dien-1-yl]oxy-N-methylacetamide?
The canonical SMILES for 2-[5-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylcyclohexa-1,5-dien-1-yl]oxy-N-methylacetamide is CNC(=O)COC1=C(C)CCC(Nc2ncc(F)c(Nc3ccc(OC)c(Cl)c3)n2)=C1.
What is the InChIKey of 2-[5-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylcyclohexa-1,5-dien-1-yl]oxy-N-methylacetamide?
The InChIKey is QZJKTZASFYOLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN5O3/c1-12-4-5-14(9-18(12)31-11-19(29)24-2)27-21-25-10-16(23)20(28-21)26-13-6-7-17(30-3)15(22)8-13/h6-10H,4-5,11H2,1-3H3,(H,24,29)(H2,25,26,27,28).
What are the key properties of 2-[5-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylcyclohexa-1,5-dien-1-yl]oxy-N-methylacetamide?
2-[5-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylcyclohexa-1,5-dien-1-yl]oxy-N-methylacetamide has a molecular weight of 447.90 g/mol, XLogP of 4.15, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylcyclohexa-1,5-dien-1-yl]oxy-N-methylacetamide is sourced from PubChem (CID 131704404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).