2-chloro-4-[3-(methoxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine

C14H12ClN3O — CID 87468079

IUPAC2-chloro-4-[3-(methoxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCOCc1cccc(-c2nc(Cl)nc3[nH]ccc23)c1
InChIInChI=1S/C14H12ClN3O/c1-19-8-9-3-2-4-10(7-9)12-11-5-6-16-13(11)18-14(15)17-12/h2-7H,8H2,1H3,(H,16,17,18)
InChIKeyATILRJRIKCUALY-UHFFFAOYSA-N
MW273.72 g/mol
LogP3.42
Rot. Bonds3

About 2-chloro-4-[3-(methoxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine

2-chloro-4-[3-(methoxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 87468079) has the molecular formula C14H12ClN3O and a molecular weight of 273.72 g/mol. Its IUPAC name is 2-chloro-4-[3-(methoxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-chloro-4-[3-(methoxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID87468079
Molecular FormulaC14H12ClN3O
Molecular Weight273.72 g/mol
Exact Mass273.07
IUPAC Name2-chloro-4-[3-(methoxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCOCc1cccc(-c2nc(Cl)nc3[nH]ccc23)c1
InChIInChI=1S/C14H12ClN3O/c1-19-8-9-3-2-4-10(7-9)12-11-5-6-16-13(11)18-14(15)17-12/h2-7H,8H2,1H3,(H,16,17,18)
InChIKeyATILRJRIKCUALY-UHFFFAOYSA-N
XLogP3.42
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-(methoxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 2-chloro-4-[3-(methoxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine (CID 87468079) is 2-chloro-4-[3-(methoxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-chloro-4-[3-(methoxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 2-chloro-4-[3-(methoxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine is COCc1cccc(-c2nc(Cl)nc3[nH]ccc23)c1.
What is the InChIKey of 2-chloro-4-[3-(methoxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is ATILRJRIKCUALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O/c1-19-8-9-3-2-4-10(7-9)12-11-5-6-16-13(11)18-14(15)17-12/h2-7H,8H2,1H3,(H,16,17,18).
What are the key properties of 2-chloro-4-[3-(methoxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine?
2-chloro-4-[3-(methoxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 273.72 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-(methoxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 87468079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).