[4-(4-chlorophenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl] acetate

C15H12ClN3O2 — CID 175148237

IUPAC[4-(4-chlorophenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl] acetate
SMILESCC(=O)Oc1c[nH]c2nc(C)nc(-c3ccc(Cl)cc3)c12
InChIInChI=1S/C15H12ClN3O2/c1-8-18-14(10-3-5-11(16)6-4-10)13-12(21-9(2)20)7-17-15(13)19-8/h3-7H,1-2H3,(H,17,18,19)
InChIKeyAAYCDAUOACREOD-UHFFFAOYSA-N
MW301.73 g/mol
LogP3.51
Rot. Bonds2

About [4-(4-chlorophenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl] acetate

[4-(4-chlorophenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl] acetate (PubChem CID 175148237) has the molecular formula C15H12ClN3O2 and a molecular weight of 301.73 g/mol. Its IUPAC name is [4-(4-chlorophenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl] acetate.

Molecular Properties

Compound Name[4-(4-chlorophenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl] acetate
PubChem CID175148237
Molecular FormulaC15H12ClN3O2
Molecular Weight301.73 g/mol
Exact Mass301.06
IUPAC Name[4-(4-chlorophenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl] acetate
SMILESCC(=O)Oc1c[nH]c2nc(C)nc(-c3ccc(Cl)cc3)c12
InChIInChI=1S/C15H12ClN3O2/c1-8-18-14(10-3-5-11(16)6-4-10)13-12(21-9(2)20)7-17-15(13)19-8/h3-7H,1-2H3,(H,17,18,19)
InChIKeyAAYCDAUOACREOD-UHFFFAOYSA-N
XLogP3.51
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-methoxyphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-amine
CID 82375459
1-[4,5-dichloro-6-(4-chlorophenyl)-2-pyridinyl]ethanone
CID 144561635
[2-acetyl-5-(4-chlorophenyl)-1H-pyrrol-3-yl] acetate
CID 151960908
[2-(4-chlorophenyl)-4-phenyl-1,3-oxazol-5-yl] acetate
CID 69072680
(3-chloro-7H-pyrrolo[2,3-c]pyridazin-5-yl) acetate
CID 177370355
5-amino-4-(4-chlorophenyl)-2-methylthieno[2,3-d]pyrimidine-6-carbothioic S-acid
CID 87957723
[3-(4-chlorophenyl)-5-oxo-1H-1,2,4-triazol-4-yl] acetate
CID 174639379
1-(4-chloro-6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 130062799
(4-chlorophenyl) acetate
CID 13410
(4-chloro-2-methoxyphenyl) acetate
CID 45073631
(5-chloro-6-methyl-4-sulfanylidene-1H-pyridin-3-yl) acetate
CID 91603270
1-[5-(4-chlorophenyl)-4-methyl-1H-pyrrol-3-yl]ethanone
CID 118582078

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl] acetate?
The IUPAC name of [4-(4-chlorophenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl] acetate (CID 175148237) is [4-(4-chlorophenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl] acetate.
What is the SMILES notation for [4-(4-chlorophenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl] acetate?
The canonical SMILES for [4-(4-chlorophenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl] acetate is CC(=O)Oc1c[nH]c2nc(C)nc(-c3ccc(Cl)cc3)c12.
What is the InChIKey of [4-(4-chlorophenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl] acetate?
The InChIKey is AAYCDAUOACREOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2/c1-8-18-14(10-3-5-11(16)6-4-10)13-12(21-9(2)20)7-17-15(13)19-8/h3-7H,1-2H3,(H,17,18,19).
What are the key properties of [4-(4-chlorophenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl] acetate?
[4-(4-chlorophenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl] acetate has a molecular weight of 301.73 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl] acetate is sourced from PubChem (CID 175148237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).