(2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-(2-methylphenyl)methanone

C14H9Cl2N3O — CID 134282882

IUPAC(2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)c1c[nH]c2nc(Cl)nc(Cl)c12
InChIInChI=1S/C14H9Cl2N3O/c1-7-4-2-3-5-8(7)11(20)9-6-17-13-10(9)12(15)18-14(16)19-13/h2-6H,1H3,(H,17,18,19)
InChIKeyJVNDEXHRHAAFCU-UHFFFAOYSA-N
MW306.15 g/mol
LogP3.80
Rot. Bonds2

About (2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-(2-methylphenyl)methanone

(2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-(2-methylphenyl)methanone (PubChem CID 134282882) has the molecular formula C14H9Cl2N3O and a molecular weight of 306.15 g/mol. Its IUPAC name is (2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-(2-methylphenyl)methanone.

Molecular Properties

Compound Name(2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-(2-methylphenyl)methanone
PubChem CID134282882
Molecular FormulaC14H9Cl2N3O
Molecular Weight306.15 g/mol
Exact Mass305.01
IUPAC Name(2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)c1c[nH]c2nc(Cl)nc(Cl)c12
InChIInChI=1S/C14H9Cl2N3O/c1-7-4-2-3-5-8(7)11(20)9-6-17-13-10(9)12(15)18-14(16)19-13/h2-6H,1H3,(H,17,18,19)
InChIKeyJVNDEXHRHAAFCU-UHFFFAOYSA-N
XLogP3.80
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.15
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-(2-methylphenyl)methanone?
The IUPAC name of (2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-(2-methylphenyl)methanone (CID 134282882) is (2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-(2-methylphenyl)methanone.
What is the SMILES notation for (2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-(2-methylphenyl)methanone?
The canonical SMILES for (2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-(2-methylphenyl)methanone is Cc1ccccc1C(=O)c1c[nH]c2nc(Cl)nc(Cl)c12.
What is the InChIKey of (2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-(2-methylphenyl)methanone?
The InChIKey is JVNDEXHRHAAFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2N3O/c1-7-4-2-3-5-8(7)11(20)9-6-17-13-10(9)12(15)18-14(16)19-13/h2-6H,1H3,(H,17,18,19).
What are the key properties of (2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-(2-methylphenyl)methanone?
(2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-(2-methylphenyl)methanone has a molecular weight of 306.15 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-(2-methylphenyl)methanone is sourced from PubChem (CID 134282882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).