2-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]pyrimidine-5-carboxylic acid;6-(trifluoromethyl)pyrazin-2-amine

C17H19F3N6O6 — CID 171558217

IUPAC2-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]pyrimidine-5-carboxylic acid;6-(trifluoromethyl)pyrazin-2-amine
SMILESNc1cncc(C(F)(F)F)n1.O=C(O)c1cnc(C(=O)NCC2OCCC(O)C2O)nc1
InChIInChI=1S/C12H15N3O6.C5H4F3N3/c16-7-1-2-21-8(9(7)17)5-15-11(18)10-13-3-6(4-14-10)12(19)20;6-5(7,8)3-1-10-2-4(9)11-3/h3-4,7-9,16-17H,1-2,5H2,(H,15,18)(H,19,20);1-2H,(H2,9,11)
InChIKeyVBWOWZOIBSTFMK-UHFFFAOYSA-N
MW460.37 g/mol
LogP-0.51
Rot. Bonds4

About 2-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]pyrimidine-5-carboxylic acid;6-(trifluoromethyl)pyrazin-2-amine

2-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]pyrimidine-5-carboxylic acid;6-(trifluoromethyl)pyrazin-2-amine (PubChem CID 171558217) has the molecular formula C17H19F3N6O6 and a molecular weight of 460.37 g/mol. Its IUPAC name is 2-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]pyrimidine-5-carboxylic acid;6-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

Compound Name2-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]pyrimidine-5-carboxylic acid;6-(trifluoromethyl)pyrazin-2-amine
PubChem CID171558217
Molecular FormulaC17H19F3N6O6
Molecular Weight460.37 g/mol
Exact Mass460.13
IUPAC Name2-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]pyrimidine-5-carboxylic acid;6-(trifluoromethyl)pyrazin-2-amine
SMILESNc1cncc(C(F)(F)F)n1.O=C(O)c1cnc(C(=O)NCC2OCCC(O)C2O)nc1
InChIInChI=1S/C12H15N3O6.C5H4F3N3/c16-7-1-2-21-8(9(7)17)5-15-11(18)10-13-3-6(4-14-10)12(19)20;6-5(7,8)3-1-10-2-4(9)11-3/h3-4,7-9,16-17H,1-2,5H2,(H,15,18)(H,19,20);1-2H,(H2,9,11)
InChIKeyVBWOWZOIBSTFMK-UHFFFAOYSA-N
XLogP-0.51
TPSA193.67 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.37
LogP ≤ 5-0.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]pyrimidine-5-carboxylic acid
CID 171556669
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]pyrimidine-5-carboxamide
CID 171556865
methyl 2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]pyrimidine-5-carboxylate
CID 171556877
2-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]pyrimidine-5-carboxylic acid
CID 171556923
(2R,3R,4R,5S)-2-[[5-(hydroxymethyl)pyrimidin-2-yl]oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556982
N-[(3,4-dihydroxyoxan-2-yl)methyl]pyrimidine-5-carboxamide;6-(trifluoromethyl)pyrazin-2-amine
CID 171556994
5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]pyrazine-2-carboxylic acid
CID 171557097
2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]pyrimidine-5-carboxylic acid
CID 171557364
N-[(3,4-dihydroxyoxan-2-yl)methyl]pyrimidine-2-carboxamide;6-(trifluoromethyl)pyrazin-2-amine
CID 171557477
2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylcarbamoyl]pyrimidine-5-carboxylic acid
CID 171557592
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]pyrazine-2-carboxamide
CID 171557671
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]pyrimidine-2-carboxamide
CID 171557889

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]pyrimidine-5-carboxylic acid;6-(trifluoromethyl)pyrazin-2-amine?
The IUPAC name of 2-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]pyrimidine-5-carboxylic acid;6-(trifluoromethyl)pyrazin-2-amine (CID 171558217) is 2-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]pyrimidine-5-carboxylic acid;6-(trifluoromethyl)pyrazin-2-amine.
What is the SMILES notation for 2-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]pyrimidine-5-carboxylic acid;6-(trifluoromethyl)pyrazin-2-amine?
The canonical SMILES for 2-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]pyrimidine-5-carboxylic acid;6-(trifluoromethyl)pyrazin-2-amine is Nc1cncc(C(F)(F)F)n1.O=C(O)c1cnc(C(=O)NCC2OCCC(O)C2O)nc1.
What is the InChIKey of 2-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]pyrimidine-5-carboxylic acid;6-(trifluoromethyl)pyrazin-2-amine?
The InChIKey is VBWOWZOIBSTFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O6.C5H4F3N3/c16-7-1-2-21-8(9(7)17)5-15-11(18)10-13-3-6(4-14-10)12(19)20;6-5(7,8)3-1-10-2-4(9)11-3/h3-4,7-9,16-17H,1-2,5H2,(H,15,18)(H,19,20);1-2H,(H2,9,11).
What are the key properties of 2-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]pyrimidine-5-carboxylic acid;6-(trifluoromethyl)pyrazin-2-amine?
2-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]pyrimidine-5-carboxylic acid;6-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 460.37 g/mol, XLogP of -0.51, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]pyrimidine-5-carboxylic acid;6-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 171558217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).