4-(2-chloro-6-iodo-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)morpholine

C11H12ClIN4O — CID 166155958

IUPAC4-(2-chloro-6-iodo-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)morpholine
SMILESCn1c(I)cc2nc(Cl)nc(N3CCOCC3)c21
InChIInChI=1S/C11H12ClIN4O/c1-16-8(13)6-7-9(16)10(15-11(12)14-7)17-2-4-18-5-3-17/h6H,2-5H2,1H3
InChIKeyAVPKFRLZKLZLRR-UHFFFAOYSA-N
MW378.60 g/mol
LogP2.06
Rot. Bonds1

About 4-(2-chloro-6-iodo-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)morpholine

4-(2-chloro-6-iodo-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)morpholine (PubChem CID 166155958) has the molecular formula C11H12ClIN4O and a molecular weight of 378.60 g/mol. Its IUPAC name is 4-(2-chloro-6-iodo-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)morpholine.

Molecular Properties

Compound Name4-(2-chloro-6-iodo-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)morpholine
PubChem CID166155958
Molecular FormulaC11H12ClIN4O
Molecular Weight378.60 g/mol
Exact Mass377.97
IUPAC Name4-(2-chloro-6-iodo-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)morpholine
SMILESCn1c(I)cc2nc(Cl)nc(N3CCOCC3)c21
InChIInChI=1S/C11H12ClIN4O/c1-16-8(13)6-7-9(16)10(15-11(12)14-7)17-2-4-18-5-3-17/h6H,2-5H2,1H3
InChIKeyAVPKFRLZKLZLRR-UHFFFAOYSA-N
XLogP2.06
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.60
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-iodo-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)morpholine?
The IUPAC name of 4-(2-chloro-6-iodo-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)morpholine (CID 166155958) is 4-(2-chloro-6-iodo-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)morpholine.
What is the SMILES notation for 4-(2-chloro-6-iodo-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)morpholine?
The canonical SMILES for 4-(2-chloro-6-iodo-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)morpholine is Cn1c(I)cc2nc(Cl)nc(N3CCOCC3)c21.
What is the InChIKey of 4-(2-chloro-6-iodo-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)morpholine?
The InChIKey is AVPKFRLZKLZLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClIN4O/c1-16-8(13)6-7-9(16)10(15-11(12)14-7)17-2-4-18-5-3-17/h6H,2-5H2,1H3.
What are the key properties of 4-(2-chloro-6-iodo-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)morpholine?
4-(2-chloro-6-iodo-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)morpholine has a molecular weight of 378.60 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-iodo-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)morpholine is sourced from PubChem (CID 166155958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).