4-N-(2-chloro-4-iodophenyl)-5-propan-2-ylpyrimidine-4,6-diamine

C13H14ClIN4 — CID 107604821

IUPAC4-N-(2-chloro-4-iodophenyl)-5-propan-2-ylpyrimidine-4,6-diamine
SMILESCC(C)c1c(N)ncnc1Nc1ccc(I)cc1Cl
InChIInChI=1S/C13H14ClIN4/c1-7(2)11-12(16)17-6-18-13(11)19-10-4-3-8(15)5-9(10)14/h3-7H,1-2H3,(H3,16,17,18,19)
InChIKeyXDUFSMJKHDMDJW-UHFFFAOYSA-N
MW388.64 g/mol
LogP4.18
Rot. Bonds3

About 4-N-(2-chloro-4-iodophenyl)-5-propan-2-ylpyrimidine-4,6-diamine

4-N-(2-chloro-4-iodophenyl)-5-propan-2-ylpyrimidine-4,6-diamine (PubChem CID 107604821) has the molecular formula C13H14ClIN4 and a molecular weight of 388.64 g/mol. Its IUPAC name is 4-N-(2-chloro-4-iodophenyl)-5-propan-2-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2-chloro-4-iodophenyl)-5-propan-2-ylpyrimidine-4,6-diamine
PubChem CID107604821
Molecular FormulaC13H14ClIN4
Molecular Weight388.64 g/mol
Exact Mass388.00
IUPAC Name4-N-(2-chloro-4-iodophenyl)-5-propan-2-ylpyrimidine-4,6-diamine
SMILESCC(C)c1c(N)ncnc1Nc1ccc(I)cc1Cl
InChIInChI=1S/C13H14ClIN4/c1-7(2)11-12(16)17-6-18-13(11)19-10-4-3-8(15)5-9(10)14/h3-7H,1-2H3,(H3,16,17,18,19)
InChIKeyXDUFSMJKHDMDJW-UHFFFAOYSA-N
XLogP4.18
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.64
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-N-(5-bromo-2-chlorophenyl)-5-propan-2-ylpyrimidine-4,6-diamine
CID 80825284
4-N-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrimidine-4,6-diamine
CID 107623592
N-(2-chloro-4-iodophenyl)-5-ethyl-6-hydrazinylpyrimidin-4-amine
CID 107604941
2-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 80841839
4-N-(2-methylphenyl)-5-propan-2-ylpyrimidine-4,6-diamine
CID 80754772
6-chloro-N-(2-chloro-4-iodophenyl)-5-propylpyrimidin-4-amine
CID 107607437
2-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]-5-bromobenzonitrile
CID 82713314
4-N-(2,3-dimethylphenyl)-5-propan-2-ylpyrimidine-4,6-diamine
CID 80762317
4-N-naphthalen-2-yl-5-propan-2-ylpyrimidine-4,6-diamine
CID 80793631
4-N-(2-chloro-5-iodophenyl)-5-methoxypyrimidine-4,6-diamine
CID 114261697
N-(2-chlorophenyl)-6-hydrazinyl-5-propan-2-ylpyrimidin-4-amine
CID 80927804
4-N-(2-bromo-6-chloro-4-fluorophenyl)-5-propan-2-ylpyrimidine-4,6-diamine
CID 107617760

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-chloro-4-iodophenyl)-5-propan-2-ylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2-chloro-4-iodophenyl)-5-propan-2-ylpyrimidine-4,6-diamine (CID 107604821) is 4-N-(2-chloro-4-iodophenyl)-5-propan-2-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2-chloro-4-iodophenyl)-5-propan-2-ylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2-chloro-4-iodophenyl)-5-propan-2-ylpyrimidine-4,6-diamine is CC(C)c1c(N)ncnc1Nc1ccc(I)cc1Cl.
What is the InChIKey of 4-N-(2-chloro-4-iodophenyl)-5-propan-2-ylpyrimidine-4,6-diamine?
The InChIKey is XDUFSMJKHDMDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClIN4/c1-7(2)11-12(16)17-6-18-13(11)19-10-4-3-8(15)5-9(10)14/h3-7H,1-2H3,(H3,16,17,18,19).
What are the key properties of 4-N-(2-chloro-4-iodophenyl)-5-propan-2-ylpyrimidine-4,6-diamine?
4-N-(2-chloro-4-iodophenyl)-5-propan-2-ylpyrimidine-4,6-diamine has a molecular weight of 388.64 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-chloro-4-iodophenyl)-5-propan-2-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 107604821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).