2-[3-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide

C20H19ClFN5O3 — CID 10002885

IUPAC2-[3-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc(OC)c(Cl)c3)n2)c1
InChIInChI=1S/C20H19ClFN5O3/c1-23-18(28)11-30-14-5-3-4-12(8-14)26-20-24-10-16(22)19(27-20)25-13-6-7-17(29-2)15(21)9-13/h3-10H,11H2,1-2H3,(H,23,28)(H2,24,25,26,27)
InChIKeyYNMOPYBSNMFKSH-UHFFFAOYSA-N
MW431.86 g/mol
LogP3.89
Rot. Bonds8

About 2-[3-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide

2-[3-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide (PubChem CID 10002885) has the molecular formula C20H19ClFN5O3 and a molecular weight of 431.86 g/mol. Its IUPAC name is 2-[3-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide.

Molecular Properties

Compound Name2-[3-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
PubChem CID10002885
Molecular FormulaC20H19ClFN5O3
Molecular Weight431.86 g/mol
Exact Mass431.12
IUPAC Name2-[3-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc(OC)c(Cl)c3)n2)c1
InChIInChI=1S/C20H19ClFN5O3/c1-23-18(28)11-30-14-5-3-4-12(8-14)26-20-24-10-16(22)19(27-20)25-13-6-7-17(29-2)15(21)9-13/h3-10H,11H2,1-2H3,(H,23,28)(H2,24,25,26,27)
InChIKeyYNMOPYBSNMFKSH-UHFFFAOYSA-N
XLogP3.89
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.86
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide?
The IUPAC name of 2-[3-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide (CID 10002885) is 2-[3-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide.
What is the SMILES notation for 2-[3-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide?
The canonical SMILES for 2-[3-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide is CNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc(OC)c(Cl)c3)n2)c1.
What is the InChIKey of 2-[3-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide?
The InChIKey is YNMOPYBSNMFKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN5O3/c1-23-18(28)11-30-14-5-3-4-12(8-14)26-20-24-10-16(22)19(27-20)25-13-6-7-17(29-2)15(21)9-13/h3-10H,11H2,1-2H3,(H,23,28)(H2,24,25,26,27).
What are the key properties of 2-[3-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide?
2-[3-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide has a molecular weight of 431.86 g/mol, XLogP of 3.89, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide is sourced from PubChem (CID 10002885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).