N-[3-methoxy-5-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]acetamide

C16H16N4O3 — CID 170566547

IUPACN-[3-methoxy-5-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]acetamide
SMILESCOc1cc(NC(C)=O)cc(Oc2ncnc3ccn(C)c23)c1
InChIInChI=1S/C16H16N4O3/c1-10(21)19-11-6-12(22-3)8-13(7-11)23-16-15-14(17-9-18-16)4-5-20(15)2/h4-9H,1-3H3,(H,19,21)
InChIKeyBTOAWNJVOKKDJK-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.73
Rot. Bonds4

About N-[3-methoxy-5-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]acetamide

N-[3-methoxy-5-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]acetamide (PubChem CID 170566547) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is N-[3-methoxy-5-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]acetamide.

Molecular Properties

Compound NameN-[3-methoxy-5-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]acetamide
PubChem CID170566547
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC NameN-[3-methoxy-5-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]acetamide
SMILESCOc1cc(NC(C)=O)cc(Oc2ncnc3ccn(C)c23)c1
InChIInChI=1S/C16H16N4O3/c1-10(21)19-11-6-12(22-3)8-13(7-11)23-16-15-14(17-9-18-16)4-5-20(15)2/h4-9H,1-3H3,(H,19,21)
InChIKeyBTOAWNJVOKKDJK-UHFFFAOYSA-N
XLogP2.73
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-5-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]acetamide?
The IUPAC name of N-[3-methoxy-5-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]acetamide (CID 170566547) is N-[3-methoxy-5-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]acetamide.
What is the SMILES notation for N-[3-methoxy-5-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]acetamide?
The canonical SMILES for N-[3-methoxy-5-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]acetamide is COc1cc(NC(C)=O)cc(Oc2ncnc3ccn(C)c23)c1.
What is the InChIKey of N-[3-methoxy-5-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]acetamide?
The InChIKey is BTOAWNJVOKKDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-10(21)19-11-6-12(22-3)8-13(7-11)23-16-15-14(17-9-18-16)4-5-20(15)2/h4-9H,1-3H3,(H,19,21).
What are the key properties of N-[3-methoxy-5-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]acetamide?
N-[3-methoxy-5-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]acetamide has a molecular weight of 312.33 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-5-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]acetamide is sourced from PubChem (CID 170566547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).