tert-butyl formate;2-[[5-(4-tert-butylphenyl)-2-pyridinyl]methyl]-5-phenylmethoxy-1H-pyrimidin-6-one

C32H37N3O4 — CID 174613538

IUPACtert-butyl formate;2-[[5-(4-tert-butylphenyl)-2-pyridinyl]methyl]-5-phenylmethoxy-1H-pyrimidin-6-one
SMILESCC(C)(C)OC=O.CC(C)(C)c1ccc(-c2ccc(Cc3ncc(OCc4ccccc4)c(=O)[nH]3)nc2)cc1
InChIInChI=1S/C27H27N3O2.C5H10O2/c1-27(2,3)22-12-9-20(10-13-22)21-11-14-23(28-16-21)15-25-29-17-24(26(31)30-25)32-18-19-7-5-4-6-8-19;1-5(2,3)7-4-6/h4-14,16-17H,15,18H2,1-3H3,(H,29,30,31);4H,1-3H3
InChIKeyWCTYPSCMJOYGQQ-UHFFFAOYSA-N
MW527.67 g/mol
LogP6.26
Rot. Bonds7

About tert-butyl formate;2-[[5-(4-tert-butylphenyl)-2-pyridinyl]methyl]-5-phenylmethoxy-1H-pyrimidin-6-one

tert-butyl formate;2-[[5-(4-tert-butylphenyl)-2-pyridinyl]methyl]-5-phenylmethoxy-1H-pyrimidin-6-one (PubChem CID 174613538) has the molecular formula C32H37N3O4 and a molecular weight of 527.67 g/mol. Its IUPAC name is tert-butyl formate;2-[[5-(4-tert-butylphenyl)-2-pyridinyl]methyl]-5-phenylmethoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Nametert-butyl formate;2-[[5-(4-tert-butylphenyl)-2-pyridinyl]methyl]-5-phenylmethoxy-1H-pyrimidin-6-one
PubChem CID174613538
Molecular FormulaC32H37N3O4
Molecular Weight527.67 g/mol
Exact Mass527.28
IUPAC Nametert-butyl formate;2-[[5-(4-tert-butylphenyl)-2-pyridinyl]methyl]-5-phenylmethoxy-1H-pyrimidin-6-one
SMILESCC(C)(C)OC=O.CC(C)(C)c1ccc(-c2ccc(Cc3ncc(OCc4ccccc4)c(=O)[nH]3)nc2)cc1
InChIInChI=1S/C27H27N3O2.C5H10O2/c1-27(2,3)22-12-9-20(10-13-22)21-11-14-23(28-16-21)15-25-29-17-24(26(31)30-25)32-18-19-7-5-4-6-8-19;1-5(2,3)7-4-6/h4-14,16-17H,15,18H2,1-3H3,(H,29,30,31);4H,1-3H3
InChIKeyWCTYPSCMJOYGQQ-UHFFFAOYSA-N
XLogP6.26
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.67
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;2-[[5-(4-tert-butylphenyl)-2-pyridinyl]methyl]-5-phenylmethoxy-1H-pyrimidin-6-one?
The IUPAC name of tert-butyl formate;2-[[5-(4-tert-butylphenyl)-2-pyridinyl]methyl]-5-phenylmethoxy-1H-pyrimidin-6-one (CID 174613538) is tert-butyl formate;2-[[5-(4-tert-butylphenyl)-2-pyridinyl]methyl]-5-phenylmethoxy-1H-pyrimidin-6-one.
What is the SMILES notation for tert-butyl formate;2-[[5-(4-tert-butylphenyl)-2-pyridinyl]methyl]-5-phenylmethoxy-1H-pyrimidin-6-one?
The canonical SMILES for tert-butyl formate;2-[[5-(4-tert-butylphenyl)-2-pyridinyl]methyl]-5-phenylmethoxy-1H-pyrimidin-6-one is CC(C)(C)OC=O.CC(C)(C)c1ccc(-c2ccc(Cc3ncc(OCc4ccccc4)c(=O)[nH]3)nc2)cc1.
What is the InChIKey of tert-butyl formate;2-[[5-(4-tert-butylphenyl)-2-pyridinyl]methyl]-5-phenylmethoxy-1H-pyrimidin-6-one?
The InChIKey is WCTYPSCMJOYGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2.C5H10O2/c1-27(2,3)22-12-9-20(10-13-22)21-11-14-23(28-16-21)15-25-29-17-24(26(31)30-25)32-18-19-7-5-4-6-8-19;1-5(2,3)7-4-6/h4-14,16-17H,15,18H2,1-3H3,(H,29,30,31);4H,1-3H3.
What are the key properties of tert-butyl formate;2-[[5-(4-tert-butylphenyl)-2-pyridinyl]methyl]-5-phenylmethoxy-1H-pyrimidin-6-one?
tert-butyl formate;2-[[5-(4-tert-butylphenyl)-2-pyridinyl]methyl]-5-phenylmethoxy-1H-pyrimidin-6-one has a molecular weight of 527.67 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;2-[[5-(4-tert-butylphenyl)-2-pyridinyl]methyl]-5-phenylmethoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 174613538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).