2-[5-(carbamoylamino)-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide

C19H19F4N5O4 — CID 19787919

IUPAC2-[5-(carbamoylamino)-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
SMILESCC(C)C(NC(=O)Cn1c(-c2ccc(F)cc2)ncc(NC(N)=O)c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C19H19F4N5O4/c1-9(2)14(15(30)19(21,22)23)27-13(29)8-28-16(10-3-5-11(20)6-4-10)25-7-12(17(28)31)26-18(24)32/h3-7,9,14H,8H2,1-2H3,(H,27,29)(H3,24,26,32)
InChIKeyVYFORKJEQVURPX-UHFFFAOYSA-N
MW457.38 g/mol
LogP1.81
Rot. Bonds7

About 2-[5-(carbamoylamino)-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide

2-[5-(carbamoylamino)-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide (PubChem CID 19787919) has the molecular formula C19H19F4N5O4 and a molecular weight of 457.38 g/mol. Its IUPAC name is 2-[5-(carbamoylamino)-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide.

Molecular Properties

Compound Name2-[5-(carbamoylamino)-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
PubChem CID19787919
Molecular FormulaC19H19F4N5O4
Molecular Weight457.38 g/mol
Exact Mass457.14
IUPAC Name2-[5-(carbamoylamino)-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
SMILESCC(C)C(NC(=O)Cn1c(-c2ccc(F)cc2)ncc(NC(N)=O)c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C19H19F4N5O4/c1-9(2)14(15(30)19(21,22)23)27-13(29)8-28-16(10-3-5-11(20)6-4-10)25-7-12(17(28)31)26-18(24)32/h3-7,9,14H,8H2,1-2H3,(H,27,29)(H3,24,26,32)
InChIKeyVYFORKJEQVURPX-UHFFFAOYSA-N
XLogP1.81
TPSA136.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.38
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(carbamoylamino)-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide?
The IUPAC name of 2-[5-(carbamoylamino)-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide (CID 19787919) is 2-[5-(carbamoylamino)-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide.
What is the SMILES notation for 2-[5-(carbamoylamino)-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide?
The canonical SMILES for 2-[5-(carbamoylamino)-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide is CC(C)C(NC(=O)Cn1c(-c2ccc(F)cc2)ncc(NC(N)=O)c1=O)C(=O)C(F)(F)F.
What is the InChIKey of 2-[5-(carbamoylamino)-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide?
The InChIKey is VYFORKJEQVURPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F4N5O4/c1-9(2)14(15(30)19(21,22)23)27-13(29)8-28-16(10-3-5-11(20)6-4-10)25-7-12(17(28)31)26-18(24)32/h3-7,9,14H,8H2,1-2H3,(H,27,29)(H3,24,26,32).
What are the key properties of 2-[5-(carbamoylamino)-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide?
2-[5-(carbamoylamino)-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide has a molecular weight of 457.38 g/mol, XLogP of 1.81, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(carbamoylamino)-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide is sourced from PubChem (CID 19787919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).