5-(4-chloro-5-iodo-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine

C13H14ClIN4O — CID 59785865

IUPAC5-(4-chloro-5-iodo-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine
SMILESCC(C)c1cc(Cl)c(I)cc1Oc1cnc(N)nc1N
InChIInChI=1S/C13H14ClIN4O/c1-6(2)7-3-8(14)9(15)4-10(7)20-11-5-18-13(17)19-12(11)16/h3-6H,1-2H3,(H4,16,17,18,19)
InChIKeyNMSUCFQIHHDYRP-UHFFFAOYSA-N
MW404.64 g/mol
LogP3.81
Rot. Bonds3

About 5-(4-chloro-5-iodo-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine

5-(4-chloro-5-iodo-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine (PubChem CID 59785865) has the molecular formula C13H14ClIN4O and a molecular weight of 404.64 g/mol. Its IUPAC name is 5-(4-chloro-5-iodo-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(4-chloro-5-iodo-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine
PubChem CID59785865
Molecular FormulaC13H14ClIN4O
Molecular Weight404.64 g/mol
Exact Mass403.99
IUPAC Name5-(4-chloro-5-iodo-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine
SMILESCC(C)c1cc(Cl)c(I)cc1Oc1cnc(N)nc1N
InChIInChI=1S/C13H14ClIN4O/c1-6(2)7-3-8(14)9(15)4-10(7)20-11-5-18-13(17)19-12(11)16/h3-6H,1-2H3,(H4,16,17,18,19)
InChIKeyNMSUCFQIHHDYRP-UHFFFAOYSA-N
XLogP3.81
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.64
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(4-chloro-5-iodo-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine with MolForge

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

Launch Full Analysis

Related Compounds

5-(4-Methoxy-2-(propan-2-yl)phenoxy)pyrimidine-2,4-diamine
CID 16117816
5-(5-Iodo-2-isopropyl-4-methoxyphenoxy)pyrimidine-2,4-diamine
CID 15953802
4-(2,4-Diamino-pyrimidin-5-yloxy)-2-iodo-5-isopropyl-phenol
CID 15953864
5-(5-Iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-4-amine
CID 44573245
5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-methylpyrimidine-2,4-diamine
CID 44573247
5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine
CID 44573248
2-N-(2-aminoethyl)-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine
CID 44573287
2-N-[2-(dimethylamino)ethyl]-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine
CID 44573290
5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine
CID 44573400
5-(4-Iodo-5-methoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine
CID 44573600
5-(4-Methoxy-5-methyl-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine
CID 44573603
5-(5-Ethyl-2-isopropyl-4-methoxyphenoxy)pyrimidine-2,4-diamine
CID 44573604

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-5-iodo-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine?
The IUPAC name of 5-(4-chloro-5-iodo-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine (CID 59785865) is 5-(4-chloro-5-iodo-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(4-chloro-5-iodo-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine?
The canonical SMILES for 5-(4-chloro-5-iodo-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine is CC(C)c1cc(Cl)c(I)cc1Oc1cnc(N)nc1N.
What is the InChIKey of 5-(4-chloro-5-iodo-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine?
The InChIKey is NMSUCFQIHHDYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClIN4O/c1-6(2)7-3-8(14)9(15)4-10(7)20-11-5-18-13(17)19-12(11)16/h3-6H,1-2H3,(H4,16,17,18,19).
What are the key properties of 5-(4-chloro-5-iodo-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine?
5-(4-chloro-5-iodo-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine has a molecular weight of 404.64 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-5-iodo-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine is sourced from PubChem (CID 59785865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).