(4-tert-butyl-3-pyrimidin-2-ylphenyl)methanol;3-prop-2-enoxyprop-1-ene

C21H28N2O2 — CID 70523119

IUPAC(4-tert-butyl-3-pyrimidin-2-ylphenyl)methanol;3-prop-2-enoxyprop-1-ene
SMILESC=CCOCC=C.CC(C)(C)c1ccc(CO)cc1-c1ncccn1
InChIInChI=1S/C15H18N2O.C6H10O/c1-15(2,3)13-6-5-11(10-18)9-12(13)14-16-7-4-8-17-14;1-3-5-7-6-4-2/h4-9,18H,10H2,1-3H3;3-4H,1-2,5-6H2
InChIKeyPWOSZDKTRWVQKO-UHFFFAOYSA-N
MW340.47 g/mol
LogP4.31
Rot. Bonds6

About (4-tert-butyl-3-pyrimidin-2-ylphenyl)methanol;3-prop-2-enoxyprop-1-ene

(4-tert-butyl-3-pyrimidin-2-ylphenyl)methanol;3-prop-2-enoxyprop-1-ene (PubChem CID 70523119) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is (4-tert-butyl-3-pyrimidin-2-ylphenyl)methanol;3-prop-2-enoxyprop-1-ene.

Molecular Properties

Compound Name(4-tert-butyl-3-pyrimidin-2-ylphenyl)methanol;3-prop-2-enoxyprop-1-ene
PubChem CID70523119
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name(4-tert-butyl-3-pyrimidin-2-ylphenyl)methanol;3-prop-2-enoxyprop-1-ene
SMILESC=CCOCC=C.CC(C)(C)c1ccc(CO)cc1-c1ncccn1
InChIInChI=1S/C15H18N2O.C6H10O/c1-15(2,3)13-6-5-11(10-18)9-12(13)14-16-7-4-8-17-14;1-3-5-7-6-4-2/h4-9,18H,10H2,1-3H3;3-4H,1-2,5-6H2
InChIKeyPWOSZDKTRWVQKO-UHFFFAOYSA-N
XLogP4.31
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-3-pyrimidin-2-ylphenyl)methanol;3-prop-2-enoxyprop-1-ene?
The IUPAC name of (4-tert-butyl-3-pyrimidin-2-ylphenyl)methanol;3-prop-2-enoxyprop-1-ene (CID 70523119) is (4-tert-butyl-3-pyrimidin-2-ylphenyl)methanol;3-prop-2-enoxyprop-1-ene.
What is the SMILES notation for (4-tert-butyl-3-pyrimidin-2-ylphenyl)methanol;3-prop-2-enoxyprop-1-ene?
The canonical SMILES for (4-tert-butyl-3-pyrimidin-2-ylphenyl)methanol;3-prop-2-enoxyprop-1-ene is C=CCOCC=C.CC(C)(C)c1ccc(CO)cc1-c1ncccn1.
What is the InChIKey of (4-tert-butyl-3-pyrimidin-2-ylphenyl)methanol;3-prop-2-enoxyprop-1-ene?
The InChIKey is PWOSZDKTRWVQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O.C6H10O/c1-15(2,3)13-6-5-11(10-18)9-12(13)14-16-7-4-8-17-14;1-3-5-7-6-4-2/h4-9,18H,10H2,1-3H3;3-4H,1-2,5-6H2.
What are the key properties of (4-tert-butyl-3-pyrimidin-2-ylphenyl)methanol;3-prop-2-enoxyprop-1-ene?
(4-tert-butyl-3-pyrimidin-2-ylphenyl)methanol;3-prop-2-enoxyprop-1-ene has a molecular weight of 340.47 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-3-pyrimidin-2-ylphenyl)methanol;3-prop-2-enoxyprop-1-ene is sourced from PubChem (CID 70523119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).