tert-butyl 2-[cyclopentyl-(2,5-dichlorophenyl)methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate

C28H30Cl2N2O4 — CID 136509203

IUPACtert-butyl 2-[cyclopentyl-(2,5-dichlorophenyl)methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate
SMILESCC(C)(C)OC(=O)c1nc(C(c2cc(Cl)ccc2Cl)C2CCCC2)[nH]c(=O)c1OCc1ccccc1
InChIInChI=1S/C28H30Cl2N2O4/c1-28(2,3)36-27(34)23-24(35-16-17-9-5-4-6-10-17)26(33)32-25(31-23)22(18-11-7-8-12-18)20-15-19(29)13-14-21(20)30/h4-6,9-10,13-15,18,22H,7-8,11-12,16H2,1-3H3,(H,31,32,33)
InChIKeyQIEQZBZOGYGZIB-UHFFFAOYSA-N
MW529.46 g/mol
LogP6.93
Rot. Bonds7

About tert-butyl 2-[cyclopentyl-(2,5-dichlorophenyl)methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate

tert-butyl 2-[cyclopentyl-(2,5-dichlorophenyl)methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate (PubChem CID 136509203) has the molecular formula C28H30Cl2N2O4 and a molecular weight of 529.46 g/mol. Its IUPAC name is tert-butyl 2-[cyclopentyl-(2,5-dichlorophenyl)methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[cyclopentyl-(2,5-dichlorophenyl)methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate
PubChem CID136509203
Molecular FormulaC28H30Cl2N2O4
Molecular Weight529.46 g/mol
Exact Mass528.16
IUPAC Nametert-butyl 2-[cyclopentyl-(2,5-dichlorophenyl)methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate
SMILESCC(C)(C)OC(=O)c1nc(C(c2cc(Cl)ccc2Cl)C2CCCC2)[nH]c(=O)c1OCc1ccccc1
InChIInChI=1S/C28H30Cl2N2O4/c1-28(2,3)36-27(34)23-24(35-16-17-9-5-4-6-10-17)26(33)32-25(31-23)22(18-11-7-8-12-18)20-15-19(29)13-14-21(20)30/h4-6,9-10,13-15,18,22H,7-8,11-12,16H2,1-3H3,(H,31,32,33)
InChIKeyQIEQZBZOGYGZIB-UHFFFAOYSA-N
XLogP6.93
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.46
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[cyclopentyl-(2,5-dichlorophenyl)methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate?
The IUPAC name of tert-butyl 2-[cyclopentyl-(2,5-dichlorophenyl)methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate (CID 136509203) is tert-butyl 2-[cyclopentyl-(2,5-dichlorophenyl)methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[cyclopentyl-(2,5-dichlorophenyl)methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[cyclopentyl-(2,5-dichlorophenyl)methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate is CC(C)(C)OC(=O)c1nc(C(c2cc(Cl)ccc2Cl)C2CCCC2)[nH]c(=O)c1OCc1ccccc1.
What is the InChIKey of tert-butyl 2-[cyclopentyl-(2,5-dichlorophenyl)methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate?
The InChIKey is QIEQZBZOGYGZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N2O4/c1-28(2,3)36-27(34)23-24(35-16-17-9-5-4-6-10-17)26(33)32-25(31-23)22(18-11-7-8-12-18)20-15-19(29)13-14-21(20)30/h4-6,9-10,13-15,18,22H,7-8,11-12,16H2,1-3H3,(H,31,32,33).
What are the key properties of tert-butyl 2-[cyclopentyl-(2,5-dichlorophenyl)methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate?
tert-butyl 2-[cyclopentyl-(2,5-dichlorophenyl)methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate has a molecular weight of 529.46 g/mol, XLogP of 6.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[cyclopentyl-(2,5-dichlorophenyl)methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate is sourced from PubChem (CID 136509203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).