methyl 2-[[6-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]-2-methylpropanoate

C22H21FN4O4 — CID 71283423

IUPACmethyl 2-[[6-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C22H21FN4O4/c1-22(2,21(29)30-3)27-18-12-17(19(24)28)25-20(26-18)13-4-8-15(9-5-13)31-16-10-6-14(23)7-11-16/h4-12H,1-3H3,(H2,24,28)(H,25,26,27)
InChIKeyODNOBAVDQFMWME-UHFFFAOYSA-N
MW424.43 g/mol
LogP3.54
Rot. Bonds7

About methyl 2-[[6-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]-2-methylpropanoate

methyl 2-[[6-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]-2-methylpropanoate (PubChem CID 71283423) has the molecular formula C22H21FN4O4 and a molecular weight of 424.43 g/mol. Its IUPAC name is methyl 2-[[6-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[6-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]-2-methylpropanoate
PubChem CID71283423
Molecular FormulaC22H21FN4O4
Molecular Weight424.43 g/mol
Exact Mass424.15
IUPAC Namemethyl 2-[[6-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C22H21FN4O4/c1-22(2,21(29)30-3)27-18-12-17(19(24)28)25-20(26-18)13-4-8-15(9-5-13)31-16-10-6-14(23)7-11-16/h4-12H,1-3H3,(H2,24,28)(H,25,26,27)
InChIKeyODNOBAVDQFMWME-UHFFFAOYSA-N
XLogP3.54
TPSA116.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]-2-methylpropanoate?
The IUPAC name of methyl 2-[[6-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]-2-methylpropanoate (CID 71283423) is methyl 2-[[6-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[[6-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[[6-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]-2-methylpropanoate is COC(=O)C(C)(C)Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.
What is the InChIKey of methyl 2-[[6-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]-2-methylpropanoate?
The InChIKey is ODNOBAVDQFMWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O4/c1-22(2,21(29)30-3)27-18-12-17(19(24)28)25-20(26-18)13-4-8-15(9-5-13)31-16-10-6-14(23)7-11-16/h4-12H,1-3H3,(H2,24,28)(H,25,26,27).
What are the key properties of methyl 2-[[6-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]-2-methylpropanoate?
methyl 2-[[6-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]-2-methylpropanoate has a molecular weight of 424.43 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]-2-methylpropanoate is sourced from PubChem (CID 71283423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).