4-chloro-5-(cyclohexen-1-yl)-7H-pyrrolo[2,3-d]pyrimidine

C12H12ClN3 — CID 87497341

IUPAC4-chloro-5-(cyclohexen-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESClc1ncnc2[nH]cc(C3=CCCCC3)c12
InChIInChI=1S/C12H12ClN3/c13-11-10-9(8-4-2-1-3-5-8)6-14-12(10)16-7-15-11/h4,6-7H,1-3,5H2,(H,14,15,16)
InChIKeyNWOJRXXIGBDYNK-UHFFFAOYSA-N
MW233.70 g/mol
LogP3.57
Rot. Bonds1

About 4-chloro-5-(cyclohexen-1-yl)-7H-pyrrolo[2,3-d]pyrimidine

4-chloro-5-(cyclohexen-1-yl)-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 87497341) has the molecular formula C12H12ClN3 and a molecular weight of 233.70 g/mol. Its IUPAC name is 4-chloro-5-(cyclohexen-1-yl)-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-5-(cyclohexen-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID87497341
Molecular FormulaC12H12ClN3
Molecular Weight233.70 g/mol
Exact Mass233.07
IUPAC Name4-chloro-5-(cyclohexen-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESClc1ncnc2[nH]cc(C3=CCCCC3)c12
InChIInChI=1S/C12H12ClN3/c13-11-10-9(8-4-2-1-3-5-8)6-14-12(10)16-7-15-11/h4,6-7H,1-3,5H2,(H,14,15,16)
InChIKeyNWOJRXXIGBDYNK-UHFFFAOYSA-N
XLogP3.57
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.70
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(cyclohexen-1-yl)-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-5-(cyclohexen-1-yl)-7H-pyrrolo[2,3-d]pyrimidine (CID 87497341) is 4-chloro-5-(cyclohexen-1-yl)-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-5-(cyclohexen-1-yl)-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-5-(cyclohexen-1-yl)-7H-pyrrolo[2,3-d]pyrimidine is Clc1ncnc2[nH]cc(C3=CCCCC3)c12.
What is the InChIKey of 4-chloro-5-(cyclohexen-1-yl)-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is NWOJRXXIGBDYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3/c13-11-10-9(8-4-2-1-3-5-8)6-14-12(10)16-7-15-11/h4,6-7H,1-3,5H2,(H,14,15,16).
What are the key properties of 4-chloro-5-(cyclohexen-1-yl)-7H-pyrrolo[2,3-d]pyrimidine?
4-chloro-5-(cyclohexen-1-yl)-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 233.70 g/mol, XLogP of 3.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(cyclohexen-1-yl)-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 87497341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).