2-[4-(5-chloro-2-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide

C21H18ClFN4O3 — CID 118653171

IUPAC2-[4-(5-chloro-2-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide
SMILESCC(=O)[C@H](C)Nc1cc(C(N)=O)nc(-c2ccc(Oc3cc(Cl)ccc3F)cc2)n1
InChIInChI=1S/C21H18ClFN4O3/c1-11(12(2)28)25-19-10-17(20(24)29)26-21(27-19)13-3-6-15(7-4-13)30-18-9-14(22)5-8-16(18)23/h3-11H,1-2H3,(H2,24,29)(H,25,26,27)/t11-/m0/s1
InChIKeyOYLHBYFDXBROLL-NSHDSACASA-N
MW428.85 g/mol
LogP4.22
Rot. Bonds7

About 2-[4-(5-chloro-2-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide

2-[4-(5-chloro-2-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide (PubChem CID 118653171) has the molecular formula C21H18ClFN4O3 and a molecular weight of 428.85 g/mol. Its IUPAC name is 2-[4-(5-chloro-2-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[4-(5-chloro-2-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide
PubChem CID118653171
Molecular FormulaC21H18ClFN4O3
Molecular Weight428.85 g/mol
Exact Mass428.11
IUPAC Name2-[4-(5-chloro-2-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide
SMILESCC(=O)[C@H](C)Nc1cc(C(N)=O)nc(-c2ccc(Oc3cc(Cl)ccc3F)cc2)n1
InChIInChI=1S/C21H18ClFN4O3/c1-11(12(2)28)25-19-10-17(20(24)29)26-21(27-19)13-3-6-15(7-4-13)30-18-9-14(22)5-8-16(18)23/h3-11H,1-2H3,(H2,24,29)(H,25,26,27)/t11-/m0/s1
InChIKeyOYLHBYFDXBROLL-NSHDSACASA-N
XLogP4.22
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.85
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-(5-chloro-2-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-2-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide?
The IUPAC name of 2-[4-(5-chloro-2-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide (CID 118653171) is 2-[4-(5-chloro-2-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[4-(5-chloro-2-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[4-(5-chloro-2-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide is CC(=O)[C@H](C)Nc1cc(C(N)=O)nc(-c2ccc(Oc3cc(Cl)ccc3F)cc2)n1.
What is the InChIKey of 2-[4-(5-chloro-2-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide?
The InChIKey is OYLHBYFDXBROLL-NSHDSACASA-N. The full InChI is InChI=1S/C21H18ClFN4O3/c1-11(12(2)28)25-19-10-17(20(24)29)26-21(27-19)13-3-6-15(7-4-13)30-18-9-14(22)5-8-16(18)23/h3-11H,1-2H3,(H2,24,29)(H,25,26,27)/t11-/m0/s1.
What are the key properties of 2-[4-(5-chloro-2-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide?
2-[4-(5-chloro-2-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide has a molecular weight of 428.85 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-2-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide is sourced from PubChem (CID 118653171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).