3-[2-amino-6-[methyl-[(E)-3-phenylprop-2-enyl]amino]pyrimidin-4-yl]cyclobutan-1-ol

C18H22N4O — CID 91762280

IUPAC3-[2-amino-6-[methyl-[(E)-3-phenylprop-2-enyl]amino]pyrimidin-4-yl]cyclobutan-1-ol
SMILESCN(C/C=C/c1ccccc1)c1cc(C2CC(O)C2)nc(N)n1
InChIInChI=1S/C18H22N4O/c1-22(9-5-8-13-6-3-2-4-7-13)17-12-16(20-18(19)21-17)14-10-15(23)11-14/h2-8,12,14-15,23H,9-11H2,1H3,(H2,19,20,21)/b8-5+
InChIKeyIAFYIXIKNWLBHE-VMPITWQZSA-N
MW310.40 g/mol
LogP2.45
Rot. Bonds5

About 3-[2-amino-6-[methyl-[(E)-3-phenylprop-2-enyl]amino]pyrimidin-4-yl]cyclobutan-1-ol

3-[2-amino-6-[methyl-[(E)-3-phenylprop-2-enyl]amino]pyrimidin-4-yl]cyclobutan-1-ol (PubChem CID 91762280) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 3-[2-amino-6-[methyl-[(E)-3-phenylprop-2-enyl]amino]pyrimidin-4-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[2-amino-6-[methyl-[(E)-3-phenylprop-2-enyl]amino]pyrimidin-4-yl]cyclobutan-1-ol
PubChem CID91762280
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name3-[2-amino-6-[methyl-[(E)-3-phenylprop-2-enyl]amino]pyrimidin-4-yl]cyclobutan-1-ol
SMILESCN(C/C=C/c1ccccc1)c1cc(C2CC(O)C2)nc(N)n1
InChIInChI=1S/C18H22N4O/c1-22(9-5-8-13-6-3-2-4-7-13)17-12-16(20-18(19)21-17)14-10-15(23)11-14/h2-8,12,14-15,23H,9-11H2,1H3,(H2,19,20,21)/b8-5+
InChIKeyIAFYIXIKNWLBHE-VMPITWQZSA-N
XLogP2.45
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-6-[methyl-[(E)-3-phenylprop-2-enyl]amino]pyrimidin-4-yl]cyclobutan-1-ol?
The IUPAC name of 3-[2-amino-6-[methyl-[(E)-3-phenylprop-2-enyl]amino]pyrimidin-4-yl]cyclobutan-1-ol (CID 91762280) is 3-[2-amino-6-[methyl-[(E)-3-phenylprop-2-enyl]amino]pyrimidin-4-yl]cyclobutan-1-ol.
What is the SMILES notation for 3-[2-amino-6-[methyl-[(E)-3-phenylprop-2-enyl]amino]pyrimidin-4-yl]cyclobutan-1-ol?
The canonical SMILES for 3-[2-amino-6-[methyl-[(E)-3-phenylprop-2-enyl]amino]pyrimidin-4-yl]cyclobutan-1-ol is CN(C/C=C/c1ccccc1)c1cc(C2CC(O)C2)nc(N)n1.
What is the InChIKey of 3-[2-amino-6-[methyl-[(E)-3-phenylprop-2-enyl]amino]pyrimidin-4-yl]cyclobutan-1-ol?
The InChIKey is IAFYIXIKNWLBHE-VMPITWQZSA-N. The full InChI is InChI=1S/C18H22N4O/c1-22(9-5-8-13-6-3-2-4-7-13)17-12-16(20-18(19)21-17)14-10-15(23)11-14/h2-8,12,14-15,23H,9-11H2,1H3,(H2,19,20,21)/b8-5+.
What are the key properties of 3-[2-amino-6-[methyl-[(E)-3-phenylprop-2-enyl]amino]pyrimidin-4-yl]cyclobutan-1-ol?
3-[2-amino-6-[methyl-[(E)-3-phenylprop-2-enyl]amino]pyrimidin-4-yl]cyclobutan-1-ol has a molecular weight of 310.40 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-6-[methyl-[(E)-3-phenylprop-2-enyl]amino]pyrimidin-4-yl]cyclobutan-1-ol is sourced from PubChem (CID 91762280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).