N-[[4-[6-(dimethylcarbamoylamino)pyrimidin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide

C22H20F2N6O4 — CID 23153547

IUPACN-[[4-[6-(dimethylcarbamoylamino)pyrimidin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
SMILESCN(C)C(=O)Nc1cc(Oc2ccc(NC(=O)NC(=O)Cc3ccc(F)cc3)cc2F)ncn1
InChIInChI=1S/C22H20F2N6O4/c1-30(2)22(33)28-18-11-20(26-12-25-18)34-17-8-7-15(10-16(17)24)27-21(32)29-19(31)9-13-3-5-14(23)6-4-13/h3-8,10-12H,9H2,1-2H3,(H,25,26,28,33)(H2,27,29,31,32)
InChIKeyJABUMYCRDRVDQY-UHFFFAOYSA-N
MW470.44 g/mol
LogP3.53
Rot. Bonds6

About N-[[4-[6-(dimethylcarbamoylamino)pyrimidin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide

N-[[4-[6-(dimethylcarbamoylamino)pyrimidin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide (PubChem CID 23153547) has the molecular formula C22H20F2N6O4 and a molecular weight of 470.44 g/mol. Its IUPAC name is N-[[4-[6-(dimethylcarbamoylamino)pyrimidin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[[4-[6-(dimethylcarbamoylamino)pyrimidin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
PubChem CID23153547
Molecular FormulaC22H20F2N6O4
Molecular Weight470.44 g/mol
Exact Mass470.15
IUPAC NameN-[[4-[6-(dimethylcarbamoylamino)pyrimidin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
SMILESCN(C)C(=O)Nc1cc(Oc2ccc(NC(=O)NC(=O)Cc3ccc(F)cc3)cc2F)ncn1
InChIInChI=1S/C22H20F2N6O4/c1-30(2)22(33)28-18-11-20(26-12-25-18)34-17-8-7-15(10-16(17)24)27-21(32)29-19(31)9-13-3-5-14(23)6-4-13/h3-8,10-12H,9H2,1-2H3,(H,25,26,28,33)(H2,27,29,31,32)
InChIKeyJABUMYCRDRVDQY-UHFFFAOYSA-N
XLogP3.53
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.44
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[6-(dimethylcarbamoylamino)pyrimidin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[[4-[6-(dimethylcarbamoylamino)pyrimidin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide (CID 23153547) is N-[[4-[6-(dimethylcarbamoylamino)pyrimidin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[[4-[6-(dimethylcarbamoylamino)pyrimidin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[[4-[6-(dimethylcarbamoylamino)pyrimidin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide is CN(C)C(=O)Nc1cc(Oc2ccc(NC(=O)NC(=O)Cc3ccc(F)cc3)cc2F)ncn1.
What is the InChIKey of N-[[4-[6-(dimethylcarbamoylamino)pyrimidin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?
The InChIKey is JABUMYCRDRVDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N6O4/c1-30(2)22(33)28-18-11-20(26-12-25-18)34-17-8-7-15(10-16(17)24)27-21(32)29-19(31)9-13-3-5-14(23)6-4-13/h3-8,10-12H,9H2,1-2H3,(H,25,26,28,33)(H2,27,29,31,32).
What are the key properties of N-[[4-[6-(dimethylcarbamoylamino)pyrimidin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?
N-[[4-[6-(dimethylcarbamoylamino)pyrimidin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 470.44 g/mol, XLogP of 3.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[6-(dimethylcarbamoylamino)pyrimidin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 23153547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).