1-(2-aminoethyl)pyrimidin-2-one;2,2,2-trifluoroacetic acid

C8H10F3N3O3 — CID 53469112

IUPAC1-(2-aminoethyl)pyrimidin-2-one;2,2,2-trifluoroacetic acid
SMILESNCCn1cccnc1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C6H9N3O.C2HF3O2/c7-2-5-9-4-1-3-8-6(9)10;3-2(4,5)1(6)7/h1,3-4H,2,5,7H2;(H,6,7)
InChIKeyMQNFRNSZPDDFJE-UHFFFAOYSA-N
MW253.18 g/mol
LogP-0.16
Rot. Bonds2

About 1-(2-aminoethyl)pyrimidin-2-one;2,2,2-trifluoroacetic acid

1-(2-aminoethyl)pyrimidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 53469112) has the molecular formula C8H10F3N3O3 and a molecular weight of 253.18 g/mol. Its IUPAC name is 1-(2-aminoethyl)pyrimidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(2-aminoethyl)pyrimidin-2-one;2,2,2-trifluoroacetic acid
PubChem CID53469112
Molecular FormulaC8H10F3N3O3
Molecular Weight253.18 g/mol
Exact Mass253.07
IUPAC Name1-(2-aminoethyl)pyrimidin-2-one;2,2,2-trifluoroacetic acid
SMILESNCCn1cccnc1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C6H9N3O.C2HF3O2/c7-2-5-9-4-1-3-8-6(9)10;3-2(4,5)1(6)7/h1,3-4H,2,5,7H2;(H,6,7)
InChIKeyMQNFRNSZPDDFJE-UHFFFAOYSA-N
XLogP-0.16
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.18
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)pyrimidin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(2-aminoethyl)pyrimidin-2-one;2,2,2-trifluoroacetic acid (CID 53469112) is 1-(2-aminoethyl)pyrimidin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(2-aminoethyl)pyrimidin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(2-aminoethyl)pyrimidin-2-one;2,2,2-trifluoroacetic acid is NCCn1cccnc1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(2-aminoethyl)pyrimidin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is MQNFRNSZPDDFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O.C2HF3O2/c7-2-5-9-4-1-3-8-6(9)10;3-2(4,5)1(6)7/h1,3-4H,2,5,7H2;(H,6,7).
What are the key properties of 1-(2-aminoethyl)pyrimidin-2-one;2,2,2-trifluoroacetic acid?
1-(2-aminoethyl)pyrimidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 253.18 g/mol, XLogP of -0.16, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)pyrimidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53469112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).