5-chloro-2-iodo-N-[2-(propan-2-ylsulfonimidoyl)phenyl]pyrimidin-4-amine

C13H14ClIN4OS — CID 145053344

IUPAC5-chloro-2-iodo-N-[2-(propan-2-ylsulfonimidoyl)phenyl]pyrimidin-4-amine
SMILES[H]N=S(=O)(c1ccccc1Nc1nc(I)ncc1Cl)C(C)C
InChIInChI=1S/C13H14ClIN4OS/c1-8(2)21(16,20)11-6-4-3-5-10(11)18-12-9(14)7-17-13(15)19-12/h3-8,16H,1-2H3,(H,17,18,19)
InChIKeyWMPRCMSGPGWPLA-UHFFFAOYSA-N
MW436.71 g/mol
LogP4.29
Rot. Bonds4

About 5-chloro-2-iodo-N-[2-(propan-2-ylsulfonimidoyl)phenyl]pyrimidin-4-amine

5-chloro-2-iodo-N-[2-(propan-2-ylsulfonimidoyl)phenyl]pyrimidin-4-amine (PubChem CID 145053344) has the molecular formula C13H14ClIN4OS and a molecular weight of 436.71 g/mol. Its IUPAC name is 5-chloro-2-iodo-N-[2-(propan-2-ylsulfonimidoyl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-2-iodo-N-[2-(propan-2-ylsulfonimidoyl)phenyl]pyrimidin-4-amine
PubChem CID145053344
Molecular FormulaC13H14ClIN4OS
Molecular Weight436.71 g/mol
Exact Mass435.96
IUPAC Name5-chloro-2-iodo-N-[2-(propan-2-ylsulfonimidoyl)phenyl]pyrimidin-4-amine
SMILES[H]N=S(=O)(c1ccccc1Nc1nc(I)ncc1Cl)C(C)C
InChIInChI=1S/C13H14ClIN4OS/c1-8(2)21(16,20)11-6-4-3-5-10(11)18-12-9(14)7-17-13(15)19-12/h3-8,16H,1-2H3,(H,17,18,19)
InChIKeyWMPRCMSGPGWPLA-UHFFFAOYSA-N
XLogP4.29
TPSA78.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.71
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,5-dichloro-N-[2-(propan-2-ylsulfonimidoyl)phenyl]pyrimidin-4-amine
CID 126685422
5-chloro-2-N-methyl-4-N-(2-pentan-3-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 58748507
5-chloro-2-N-[(E)-(2-chlorophenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134135463
2,5-dichloro-N-[2-(N,S-dimethylsulfonimidoyl)phenyl]pyrimidin-4-amine
CID 163444806
5-chloro-4-N-(2-ethylsulfonylphenyl)-2-N-methylpyrimidine-2,4-diamine
CID 58748506
5-chloro-2-N-[(3-nitrophenyl)methyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 67465463
4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]benzoic acid
CID 155549635
2,5-dichloro-N-(3-chloro-2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine
CID 142742089
5-chloro-2-N-(2,5-dimethylpyrazol-3-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 58235543
2-[(2-anilino-5-chloropyrimidin-4-yl)amino]-N-butan-2-ylbenzenesulfonamide
CID 172857647
2,5-dichloro-N-(2-pyrrolidin-1-ylsulfonylphenyl)pyrimidin-4-amine
CID 86633907
N-[4-[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]cyclohexyl]acetamide
CID 177378176

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-iodo-N-[2-(propan-2-ylsulfonimidoyl)phenyl]pyrimidin-4-amine?
The IUPAC name of 5-chloro-2-iodo-N-[2-(propan-2-ylsulfonimidoyl)phenyl]pyrimidin-4-amine (CID 145053344) is 5-chloro-2-iodo-N-[2-(propan-2-ylsulfonimidoyl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for 5-chloro-2-iodo-N-[2-(propan-2-ylsulfonimidoyl)phenyl]pyrimidin-4-amine?
The canonical SMILES for 5-chloro-2-iodo-N-[2-(propan-2-ylsulfonimidoyl)phenyl]pyrimidin-4-amine is [H]N=S(=O)(c1ccccc1Nc1nc(I)ncc1Cl)C(C)C.
What is the InChIKey of 5-chloro-2-iodo-N-[2-(propan-2-ylsulfonimidoyl)phenyl]pyrimidin-4-amine?
The InChIKey is WMPRCMSGPGWPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClIN4OS/c1-8(2)21(16,20)11-6-4-3-5-10(11)18-12-9(14)7-17-13(15)19-12/h3-8,16H,1-2H3,(H,17,18,19).
What are the key properties of 5-chloro-2-iodo-N-[2-(propan-2-ylsulfonimidoyl)phenyl]pyrimidin-4-amine?
5-chloro-2-iodo-N-[2-(propan-2-ylsulfonimidoyl)phenyl]pyrimidin-4-amine has a molecular weight of 436.71 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-iodo-N-[2-(propan-2-ylsulfonimidoyl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 145053344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).