acetylene;1-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-2-methylpropan-2-ol

C16H19FN4O — CID 143131648

IUPACacetylene;1-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-2-methylpropan-2-ol
SMILESC#C.CC(C)(O)CNc1nccc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C14H17FN4O.C2H2/c1-14(2,20)9-17-13-16-8-7-12(19-13)18-11-5-3-10(15)4-6-11;1-2/h3-8,20H,9H2,1-2H3,(H2,16,17,18,19);1-2H
InChIKeyWXENBUVIVBNXSJ-UHFFFAOYSA-N
MW302.35 g/mol
LogP2.79
Rot. Bonds5

About acetylene;1-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-2-methylpropan-2-ol

acetylene;1-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-2-methylpropan-2-ol (PubChem CID 143131648) has the molecular formula C16H19FN4O and a molecular weight of 302.35 g/mol. Its IUPAC name is acetylene;1-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-2-methylpropan-2-ol.

Molecular Properties

Compound Nameacetylene;1-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-2-methylpropan-2-ol
PubChem CID143131648
Molecular FormulaC16H19FN4O
Molecular Weight302.35 g/mol
Exact Mass302.15
IUPAC Nameacetylene;1-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-2-methylpropan-2-ol
SMILESC#C.CC(C)(O)CNc1nccc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C14H17FN4O.C2H2/c1-14(2,20)9-17-13-16-8-7-12(19-13)18-11-5-3-10(15)4-6-11;1-2/h3-8,20H,9H2,1-2H3,(H2,16,17,18,19);1-2H
InChIKeyWXENBUVIVBNXSJ-UHFFFAOYSA-N
XLogP2.79
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetylene;1-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-2-methylpropan-2-ol?
The IUPAC name of acetylene;1-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-2-methylpropan-2-ol (CID 143131648) is acetylene;1-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-2-methylpropan-2-ol.
What is the SMILES notation for acetylene;1-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-2-methylpropan-2-ol?
The canonical SMILES for acetylene;1-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-2-methylpropan-2-ol is C#C.CC(C)(O)CNc1nccc(Nc2ccc(F)cc2)n1.
What is the InChIKey of acetylene;1-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-2-methylpropan-2-ol?
The InChIKey is WXENBUVIVBNXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O.C2H2/c1-14(2,20)9-17-13-16-8-7-12(19-13)18-11-5-3-10(15)4-6-11;1-2/h3-8,20H,9H2,1-2H3,(H2,16,17,18,19);1-2H.
What are the key properties of acetylene;1-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-2-methylpropan-2-ol?
acetylene;1-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-2-methylpropan-2-ol has a molecular weight of 302.35 g/mol, XLogP of 2.79, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;1-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-2-methylpropan-2-ol is sourced from PubChem (CID 143131648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).