[5-[4-amino-2-oxo-5-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]methyl 4-methylbenzoate

C25H27N3O5 — CID 14886485

IUPAC[5-[4-amino-2-oxo-5-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC2CCC(n3cc(COCc4ccccc4)c(N)nc3=O)O2)cc1
InChIInChI=1S/C25H27N3O5/c1-17-7-9-19(10-8-17)24(29)32-16-21-11-12-22(33-21)28-13-20(23(26)27-25(28)30)15-31-14-18-5-3-2-4-6-18/h2-10,13,21-22H,11-12,14-16H2,1H3,(H2,26,27,30)
InChIKeyALYIBNIGKFPGPD-UHFFFAOYSA-N
MW449.51 g/mol
LogP3.39
Rot. Bonds8

About [5-[4-amino-2-oxo-5-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]methyl 4-methylbenzoate

[5-[4-amino-2-oxo-5-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]methyl 4-methylbenzoate (PubChem CID 14886485) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is [5-[4-amino-2-oxo-5-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[5-[4-amino-2-oxo-5-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]methyl 4-methylbenzoate
PubChem CID14886485
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name[5-[4-amino-2-oxo-5-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC2CCC(n3cc(COCc4ccccc4)c(N)nc3=O)O2)cc1
InChIInChI=1S/C25H27N3O5/c1-17-7-9-19(10-8-17)24(29)32-16-21-11-12-22(33-21)28-13-20(23(26)27-25(28)30)15-31-14-18-5-3-2-4-6-18/h2-10,13,21-22H,11-12,14-16H2,1H3,(H2,26,27,30)
InChIKeyALYIBNIGKFPGPD-UHFFFAOYSA-N
XLogP3.39
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-[4-amino-2-oxo-5-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]methyl 4-methylbenzoate?
The IUPAC name of [5-[4-amino-2-oxo-5-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]methyl 4-methylbenzoate (CID 14886485) is [5-[4-amino-2-oxo-5-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [5-[4-amino-2-oxo-5-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]methyl 4-methylbenzoate?
The canonical SMILES for [5-[4-amino-2-oxo-5-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]methyl 4-methylbenzoate is Cc1ccc(C(=O)OCC2CCC(n3cc(COCc4ccccc4)c(N)nc3=O)O2)cc1.
What is the InChIKey of [5-[4-amino-2-oxo-5-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]methyl 4-methylbenzoate?
The InChIKey is ALYIBNIGKFPGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-17-7-9-19(10-8-17)24(29)32-16-21-11-12-22(33-21)28-13-20(23(26)27-25(28)30)15-31-14-18-5-3-2-4-6-18/h2-10,13,21-22H,11-12,14-16H2,1H3,(H2,26,27,30).
What are the key properties of [5-[4-amino-2-oxo-5-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]methyl 4-methylbenzoate?
[5-[4-amino-2-oxo-5-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 449.51 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-amino-2-oxo-5-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 14886485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).