4-chloro-2-cyclopropyl-6-(2-iodo-5-nitrophenoxy)pyrimidine

C13H9ClIN3O3 — CID 133498824

IUPAC4-chloro-2-cyclopropyl-6-(2-iodo-5-nitrophenoxy)pyrimidine
SMILESO=[N+]([O-])c1ccc(I)c(Oc2cc(Cl)nc(C3CC3)n2)c1
InChIInChI=1S/C13H9ClIN3O3/c14-11-6-12(17-13(16-11)7-1-2-7)21-10-5-8(18(19)20)3-4-9(10)15/h3-7H,1-2H2
InChIKeyMXVTUUIDKCCAKO-UHFFFAOYSA-N
MW417.59 g/mol
LogP4.31
Rot. Bonds4

About 4-chloro-2-cyclopropyl-6-(2-iodo-5-nitrophenoxy)pyrimidine

4-chloro-2-cyclopropyl-6-(2-iodo-5-nitrophenoxy)pyrimidine (PubChem CID 133498824) has the molecular formula C13H9ClIN3O3 and a molecular weight of 417.59 g/mol. Its IUPAC name is 4-chloro-2-cyclopropyl-6-(2-iodo-5-nitrophenoxy)pyrimidine.

Molecular Properties

Compound Name4-chloro-2-cyclopropyl-6-(2-iodo-5-nitrophenoxy)pyrimidine
PubChem CID133498824
Molecular FormulaC13H9ClIN3O3
Molecular Weight417.59 g/mol
Exact Mass416.94
IUPAC Name4-chloro-2-cyclopropyl-6-(2-iodo-5-nitrophenoxy)pyrimidine
SMILESO=[N+]([O-])c1ccc(I)c(Oc2cc(Cl)nc(C3CC3)n2)c1
InChIInChI=1S/C13H9ClIN3O3/c14-11-6-12(17-13(16-11)7-1-2-7)21-10-5-8(18(19)20)3-4-9(10)15/h3-7H,1-2H2
InChIKeyMXVTUUIDKCCAKO-UHFFFAOYSA-N
XLogP4.31
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.59
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

2-cyclopropyl-4-methyl-6-(4-nitrophenoxy)pyrimidine
CID 122135394
4-chloro-2-cyclopropyl-6-(4-methoxyphenoxy)pyrimidine
CID 80948365
N'-(6-chloro-2-cyclopropylpyrimidin-4-yl)-N-(4-nitrophenyl)ethane-1,2-diamine
CID 133431823
[2-(6-chloro-2-cyclopropylpyrimidin-4-yl)oxyphenyl]methanol
CID 80948079
4-chloro-6-(2-methoxy-4-nitrophenoxy)pyrimidin-2-amine
CID 78916228
4-chloro-2-cyclopropyl-6-(4-methylsulfonylphenoxy)pyrimidine
CID 80944930
2-cyclopropyl-6-(2-nitrophenoxy)pyrimidin-4-amine
CID 80965952
2-chloro-6-(2-chloro-4-nitrophenoxy)pyridine-4-carboxylic acid
CID 61031154
2-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]-1-(4-nitrophenyl)propane-1,3-diol
CID 133434233
2-chloro-6-(2,5-dichlorophenoxy)-4-nitropyridine
CID 114070718
4-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-2-cyclopropyl-6,7-dimethoxyquinazoline
CID 76902614
4-(4-chloro-2-methyl-5-nitrophenoxy)-2-cyclopropylpyrimidine
CID 133309272

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-cyclopropyl-6-(2-iodo-5-nitrophenoxy)pyrimidine?
The IUPAC name of 4-chloro-2-cyclopropyl-6-(2-iodo-5-nitrophenoxy)pyrimidine (CID 133498824) is 4-chloro-2-cyclopropyl-6-(2-iodo-5-nitrophenoxy)pyrimidine.
What is the SMILES notation for 4-chloro-2-cyclopropyl-6-(2-iodo-5-nitrophenoxy)pyrimidine?
The canonical SMILES for 4-chloro-2-cyclopropyl-6-(2-iodo-5-nitrophenoxy)pyrimidine is O=[N+]([O-])c1ccc(I)c(Oc2cc(Cl)nc(C3CC3)n2)c1.
What is the InChIKey of 4-chloro-2-cyclopropyl-6-(2-iodo-5-nitrophenoxy)pyrimidine?
The InChIKey is MXVTUUIDKCCAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClIN3O3/c14-11-6-12(17-13(16-11)7-1-2-7)21-10-5-8(18(19)20)3-4-9(10)15/h3-7H,1-2H2.
What are the key properties of 4-chloro-2-cyclopropyl-6-(2-iodo-5-nitrophenoxy)pyrimidine?
4-chloro-2-cyclopropyl-6-(2-iodo-5-nitrophenoxy)pyrimidine has a molecular weight of 417.59 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-cyclopropyl-6-(2-iodo-5-nitrophenoxy)pyrimidine is sourced from PubChem (CID 133498824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).