4-chloro-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine

C8H8ClN3 — CID 13041144

IUPAC4-chloro-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine
SMILESCc1[nH]c2ncnc(Cl)c2c1C
InChIInChI=1S/C8H8ClN3/c1-4-5(2)12-8-6(4)7(9)10-3-11-8/h3H,1-2H3,(H,10,11,12)
InChIKeyNVVPXBSOUBMECG-UHFFFAOYSA-N
MW181.63 g/mol
LogP2.23
Rot. Bonds

About 4-chloro-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine

4-chloro-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 13041144) has the molecular formula C8H8ClN3 and a molecular weight of 181.63 g/mol. Its IUPAC name is 4-chloro-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID13041144
Molecular FormulaC8H8ClN3
Molecular Weight181.63 g/mol
Exact Mass181.04
IUPAC Name4-chloro-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine
SMILESCc1[nH]c2ncnc(Cl)c2c1C
InChIInChI=1S/C8H8ClN3/c1-4-5(2)12-8-6(4)7(9)10-3-11-8/h3H,1-2H3,(H,10,11,12)
InChIKeyNVVPXBSOUBMECG-UHFFFAOYSA-N
XLogP2.23
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.63
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine (CID 13041144) is 4-chloro-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine is Cc1[nH]c2ncnc(Cl)c2c1C.
What is the InChIKey of 4-chloro-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is NVVPXBSOUBMECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3/c1-4-5(2)12-8-6(4)7(9)10-3-11-8/h3H,1-2H3,(H,10,11,12).
What are the key properties of 4-chloro-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine?
4-chloro-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 181.63 g/mol, XLogP of 2.23, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 13041144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).