5-[5-chloro-4-(2-cyclopropylcyclopropyl)-1H-pyrrol-2-yl]-2,4-dimethoxypyrimidine

C16H18ClN3O2 — CID 167110248

IUPAC5-[5-chloro-4-(2-cyclopropylcyclopropyl)-1H-pyrrol-2-yl]-2,4-dimethoxypyrimidine
SMILESCOc1ncc(-c2cc(C3CC3C3CC3)c(Cl)[nH]2)c(OC)n1
InChIInChI=1S/C16H18ClN3O2/c1-21-15-12(7-18-16(20-15)22-2)13-6-11(14(17)19-13)10-5-9(10)8-3-4-8/h6-10,19H,3-5H2,1-2H3
InChIKeyNXYJISUIHAFSID-UHFFFAOYSA-N
MW319.79 g/mol
LogP3.66
Rot. Bonds5

About 5-[5-chloro-4-(2-cyclopropylcyclopropyl)-1H-pyrrol-2-yl]-2,4-dimethoxypyrimidine

5-[5-chloro-4-(2-cyclopropylcyclopropyl)-1H-pyrrol-2-yl]-2,4-dimethoxypyrimidine (PubChem CID 167110248) has the molecular formula C16H18ClN3O2 and a molecular weight of 319.79 g/mol. Its IUPAC name is 5-[5-chloro-4-(2-cyclopropylcyclopropyl)-1H-pyrrol-2-yl]-2,4-dimethoxypyrimidine.

Molecular Properties

Compound Name5-[5-chloro-4-(2-cyclopropylcyclopropyl)-1H-pyrrol-2-yl]-2,4-dimethoxypyrimidine
PubChem CID167110248
Molecular FormulaC16H18ClN3O2
Molecular Weight319.79 g/mol
Exact Mass319.11
IUPAC Name5-[5-chloro-4-(2-cyclopropylcyclopropyl)-1H-pyrrol-2-yl]-2,4-dimethoxypyrimidine
SMILESCOc1ncc(-c2cc(C3CC3C3CC3)c(Cl)[nH]2)c(OC)n1
InChIInChI=1S/C16H18ClN3O2/c1-21-15-12(7-18-16(20-15)22-2)13-6-11(14(17)19-13)10-5-9(10)8-3-4-8/h6-10,19H,3-5H2,1-2H3
InChIKeyNXYJISUIHAFSID-UHFFFAOYSA-N
XLogP3.66
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[5-chloro-4-(2-cyclopropylcyclopropyl)-1H-pyrrol-2-yl]-2,4-dimethoxypyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-4-(2-cyclopropylcyclopropyl)-1H-pyrrol-2-yl]-2,4-dimethoxypyrimidine?
The IUPAC name of 5-[5-chloro-4-(2-cyclopropylcyclopropyl)-1H-pyrrol-2-yl]-2,4-dimethoxypyrimidine (CID 167110248) is 5-[5-chloro-4-(2-cyclopropylcyclopropyl)-1H-pyrrol-2-yl]-2,4-dimethoxypyrimidine.
What is the SMILES notation for 5-[5-chloro-4-(2-cyclopropylcyclopropyl)-1H-pyrrol-2-yl]-2,4-dimethoxypyrimidine?
The canonical SMILES for 5-[5-chloro-4-(2-cyclopropylcyclopropyl)-1H-pyrrol-2-yl]-2,4-dimethoxypyrimidine is COc1ncc(-c2cc(C3CC3C3CC3)c(Cl)[nH]2)c(OC)n1.
What is the InChIKey of 5-[5-chloro-4-(2-cyclopropylcyclopropyl)-1H-pyrrol-2-yl]-2,4-dimethoxypyrimidine?
The InChIKey is NXYJISUIHAFSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2/c1-21-15-12(7-18-16(20-15)22-2)13-6-11(14(17)19-13)10-5-9(10)8-3-4-8/h6-10,19H,3-5H2,1-2H3.
What are the key properties of 5-[5-chloro-4-(2-cyclopropylcyclopropyl)-1H-pyrrol-2-yl]-2,4-dimethoxypyrimidine?
5-[5-chloro-4-(2-cyclopropylcyclopropyl)-1H-pyrrol-2-yl]-2,4-dimethoxypyrimidine has a molecular weight of 319.79 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-4-(2-cyclopropylcyclopropyl)-1H-pyrrol-2-yl]-2,4-dimethoxypyrimidine is sourced from PubChem (CID 167110248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).