1-[5-(6-amino-3-pyridinyl)-2-pyridinyl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea

C18H17F3N6O2 — CID 51029796

IUPAC1-[5-(6-amino-3-pyridinyl)-2-pyridinyl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea
SMILESCC(C)(c1cc(NC(=O)Nc2ccc(-c3ccc(N)nc3)cn2)no1)C(F)(F)F
InChIInChI=1S/C18H17F3N6O2/c1-17(2,18(19,20)21)12-7-15(27-29-12)26-16(28)25-14-6-4-11(9-24-14)10-3-5-13(22)23-8-10/h3-9H,1-2H3,(H2,22,23)(H2,24,25,26,27,28)
InChIKeyWHMDJAGVAZXMMO-UHFFFAOYSA-N
MW406.37 g/mol
LogP4.20
Rot. Bonds4

About 1-[5-(6-amino-3-pyridinyl)-2-pyridinyl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea

1-[5-(6-amino-3-pyridinyl)-2-pyridinyl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea (PubChem CID 51029796) has the molecular formula C18H17F3N6O2 and a molecular weight of 406.37 g/mol. Its IUPAC name is 1-[5-(6-amino-3-pyridinyl)-2-pyridinyl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea.

Molecular Properties

Compound Name1-[5-(6-amino-3-pyridinyl)-2-pyridinyl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea
PubChem CID51029796
Molecular FormulaC18H17F3N6O2
Molecular Weight406.37 g/mol
Exact Mass406.14
IUPAC Name1-[5-(6-amino-3-pyridinyl)-2-pyridinyl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea
SMILESCC(C)(c1cc(NC(=O)Nc2ccc(-c3ccc(N)nc3)cn2)no1)C(F)(F)F
InChIInChI=1S/C18H17F3N6O2/c1-17(2,18(19,20)21)12-7-15(27-29-12)26-16(28)25-14-6-4-11(9-24-14)10-3-5-13(22)23-8-10/h3-9H,1-2H3,(H2,22,23)(H2,24,25,26,27,28)
InChIKeyWHMDJAGVAZXMMO-UHFFFAOYSA-N
XLogP4.20
TPSA118.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(6-amino-3-pyridinyl)-2-pyridinyl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea?
The IUPAC name of 1-[5-(6-amino-3-pyridinyl)-2-pyridinyl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea (CID 51029796) is 1-[5-(6-amino-3-pyridinyl)-2-pyridinyl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea.
What is the SMILES notation for 1-[5-(6-amino-3-pyridinyl)-2-pyridinyl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea?
The canonical SMILES for 1-[5-(6-amino-3-pyridinyl)-2-pyridinyl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea is CC(C)(c1cc(NC(=O)Nc2ccc(-c3ccc(N)nc3)cn2)no1)C(F)(F)F.
What is the InChIKey of 1-[5-(6-amino-3-pyridinyl)-2-pyridinyl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea?
The InChIKey is WHMDJAGVAZXMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6O2/c1-17(2,18(19,20)21)12-7-15(27-29-12)26-16(28)25-14-6-4-11(9-24-14)10-3-5-13(22)23-8-10/h3-9H,1-2H3,(H2,22,23)(H2,24,25,26,27,28).
What are the key properties of 1-[5-(6-amino-3-pyridinyl)-2-pyridinyl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea?
1-[5-(6-amino-3-pyridinyl)-2-pyridinyl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea has a molecular weight of 406.37 g/mol, XLogP of 4.20, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(6-amino-3-pyridinyl)-2-pyridinyl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea is sourced from PubChem (CID 51029796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).