4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C15H10Cl2N4O — CID 52940059

IUPAC4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2nc(C)nc3[nH]cc(C#N)c23)c(Cl)cc1Cl
InChIInChI=1S/C15H10Cl2N4O/c1-7-20-14(13-8(5-18)6-19-15(13)21-7)9-3-12(22-2)11(17)4-10(9)16/h3-4,6H,1-2H3,(H,19,20,21)
InChIKeyXQAFNWQVIXKAPE-UHFFFAOYSA-N
MW333.18 g/mol
LogP4.12
Rot. Bonds2

About 4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 52940059) has the molecular formula C15H10Cl2N4O and a molecular weight of 333.18 g/mol. Its IUPAC name is 4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID52940059
Molecular FormulaC15H10Cl2N4O
Molecular Weight333.18 g/mol
Exact Mass332.02
IUPAC Name4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2nc(C)nc3[nH]cc(C#N)c23)c(Cl)cc1Cl
InChIInChI=1S/C15H10Cl2N4O/c1-7-20-14(13-8(5-18)6-19-15(13)21-7)9-3-12(22-2)11(17)4-10(9)16/h3-4,6H,1-2H3,(H,19,20,21)
InChIKeyXQAFNWQVIXKAPE-UHFFFAOYSA-N
XLogP4.12
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 52940059) is 4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is COc1cc(-c2nc(C)nc3[nH]cc(C#N)c23)c(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is XQAFNWQVIXKAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2N4O/c1-7-20-14(13-8(5-18)6-19-15(13)21-7)9-3-12(22-2)11(17)4-10(9)16/h3-4,6H,1-2H3,(H,19,20,21).
What are the key properties of 4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 333.18 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 52940059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).