1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide;2,2,2-trifluoroacetic acid

C16H19F3N6O4 — CID 175755582

IUPAC1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cnc(NC2CCOCC2)nc1-n1cnc(C(N)=O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18N6O2.C2HF3O2/c1-9-6-16-14(18-10-2-4-22-5-3-10)19-13(9)20-7-11(12(15)21)17-8-20;3-2(4,5)1(6)7/h6-8,10H,2-5H2,1H3,(H2,15,21)(H,16,18,19);(H,6,7)
InChIKeyRUWYPEKHJGQFDG-UHFFFAOYSA-N
MW416.36 g/mol
LogP1.29
Rot. Bonds4

About 1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide;2,2,2-trifluoroacetic acid

1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 175755582) has the molecular formula C16H19F3N6O4 and a molecular weight of 416.36 g/mol. Its IUPAC name is 1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID175755582
Molecular FormulaC16H19F3N6O4
Molecular Weight416.36 g/mol
Exact Mass416.14
IUPAC Name1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cnc(NC2CCOCC2)nc1-n1cnc(C(N)=O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18N6O2.C2HF3O2/c1-9-6-16-14(18-10-2-4-22-5-3-10)19-13(9)20-7-11(12(15)21)17-8-20;3-2(4,5)1(6)7/h6-8,10H,2-5H2,1H3,(H2,15,21)(H,16,18,19);(H,6,7)
InChIKeyRUWYPEKHJGQFDG-UHFFFAOYSA-N
XLogP1.29
TPSA145.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 175755582) is 1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide;2,2,2-trifluoroacetic acid is Cc1cnc(NC2CCOCC2)nc1-n1cnc(C(N)=O)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is RUWYPEKHJGQFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O2.C2HF3O2/c1-9-6-16-14(18-10-2-4-22-5-3-10)19-13(9)20-7-11(12(15)21)17-8-20;3-2(4,5)1(6)7/h6-8,10H,2-5H2,1H3,(H2,15,21)(H,16,18,19);(H,6,7).
What are the key properties of 1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide;2,2,2-trifluoroacetic acid?
1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 416.36 g/mol, XLogP of 1.29, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175755582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).