methyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoate

C16H15ClN4O3 — CID 118484049

IUPACmethyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(Cn2ccc3nc(N)nc(Cl)c32)c(OC)c1
InChIInChI=1S/C16H15ClN4O3/c1-23-12-7-9(15(22)24-2)3-4-10(12)8-21-6-5-11-13(21)14(17)20-16(18)19-11/h3-7H,8H2,1-2H3,(H2,18,19,20)
InChIKeyOPUNBMVCPOCMGC-UHFFFAOYSA-N
MW346.77 g/mol
LogP2.51
Rot. Bonds4

About methyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoate

methyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoate (PubChem CID 118484049) has the molecular formula C16H15ClN4O3 and a molecular weight of 346.77 g/mol. Its IUPAC name is methyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoate
PubChem CID118484049
Molecular FormulaC16H15ClN4O3
Molecular Weight346.77 g/mol
Exact Mass346.08
IUPAC Namemethyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(Cn2ccc3nc(N)nc(Cl)c32)c(OC)c1
InChIInChI=1S/C16H15ClN4O3/c1-23-12-7-9(15(22)24-2)3-4-10(12)8-21-6-5-11-13(21)14(17)20-16(18)19-11/h3-7H,8H2,1-2H3,(H2,18,19,20)
InChIKeyOPUNBMVCPOCMGC-UHFFFAOYSA-N
XLogP2.51
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.77
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoate?
The IUPAC name of methyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoate (CID 118484049) is methyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoate?
The canonical SMILES for methyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoate is COC(=O)c1ccc(Cn2ccc3nc(N)nc(Cl)c32)c(OC)c1.
What is the InChIKey of methyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoate?
The InChIKey is OPUNBMVCPOCMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O3/c1-23-12-7-9(15(22)24-2)3-4-10(12)8-21-6-5-11-13(21)14(17)20-16(18)19-11/h3-7H,8H2,1-2H3,(H2,18,19,20).
What are the key properties of methyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoate?
methyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoate has a molecular weight of 346.77 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoate is sourced from PubChem (CID 118484049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).