4-chloro-5-iodo-7-[(4-nitrophenyl)methyl]pyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine

C19H11Cl2I2N7O2 — CID 159886053

IUPAC4-chloro-5-iodo-7-[(4-nitrophenyl)methyl]pyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine
SMILESClc1ncnc2[nH]cc(I)c12.O=[N+]([O-])c1ccc(Cn2cc(I)c3c(Cl)ncnc32)cc1
InChIInChI=1S/C13H8ClIN4O2.C6H3ClIN3/c14-12-11-10(15)6-18(13(11)17-7-16-12)5-8-1-3-9(4-2-8)19(20)21;7-5-4-3(8)1-9-6(4)11-2-10-5/h1-4,6-7H,5H2;1-2H,(H,9,10,11)
InChIKeyNUDOBRDDLITZQO-UHFFFAOYSA-N
MW694.06 g/mol
LogP5.86
Rot. Bonds3

About 4-chloro-5-iodo-7-[(4-nitrophenyl)methyl]pyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine

4-chloro-5-iodo-7-[(4-nitrophenyl)methyl]pyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 159886053) has the molecular formula C19H11Cl2I2N7O2 and a molecular weight of 694.06 g/mol. Its IUPAC name is 4-chloro-5-iodo-7-[(4-nitrophenyl)methyl]pyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-5-iodo-7-[(4-nitrophenyl)methyl]pyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID159886053
Molecular FormulaC19H11Cl2I2N7O2
Molecular Weight694.06 g/mol
Exact Mass692.84
IUPAC Name4-chloro-5-iodo-7-[(4-nitrophenyl)methyl]pyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine
SMILESClc1ncnc2[nH]cc(I)c12.O=[N+]([O-])c1ccc(Cn2cc(I)c3c(Cl)ncnc32)cc1
InChIInChI=1S/C13H8ClIN4O2.C6H3ClIN3/c14-12-11-10(15)6-18(13(11)17-7-16-12)5-8-1-3-9(4-2-8)19(20)21;7-5-4-3(8)1-9-6(4)11-2-10-5/h1-4,6-7H,5H2;1-2H,(H,9,10,11)
InChIKeyNUDOBRDDLITZQO-UHFFFAOYSA-N
XLogP5.86
TPSA115.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.06
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-iodo-7-[(4-nitrophenyl)methyl]pyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-5-iodo-7-[(4-nitrophenyl)methyl]pyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine (CID 159886053) is 4-chloro-5-iodo-7-[(4-nitrophenyl)methyl]pyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-5-iodo-7-[(4-nitrophenyl)methyl]pyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-5-iodo-7-[(4-nitrophenyl)methyl]pyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine is Clc1ncnc2[nH]cc(I)c12.O=[N+]([O-])c1ccc(Cn2cc(I)c3c(Cl)ncnc32)cc1.
What is the InChIKey of 4-chloro-5-iodo-7-[(4-nitrophenyl)methyl]pyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is NUDOBRDDLITZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClIN4O2.C6H3ClIN3/c14-12-11-10(15)6-18(13(11)17-7-16-12)5-8-1-3-9(4-2-8)19(20)21;7-5-4-3(8)1-9-6(4)11-2-10-5/h1-4,6-7H,5H2;1-2H,(H,9,10,11).
What are the key properties of 4-chloro-5-iodo-7-[(4-nitrophenyl)methyl]pyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine?
4-chloro-5-iodo-7-[(4-nitrophenyl)methyl]pyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 694.06 g/mol, XLogP of 5.86, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-iodo-7-[(4-nitrophenyl)methyl]pyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 159886053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).