5-iodo-N-(4-methoxy-2-methylphenyl)pyrimidin-2-amine

C12H12IN3O — CID 116648971

IUPAC5-iodo-N-(4-methoxy-2-methylphenyl)pyrimidin-2-amine
SMILESCOc1ccc(Nc2ncc(I)cn2)c(C)c1
InChIInChI=1S/C12H12IN3O/c1-8-5-10(17-2)3-4-11(8)16-12-14-6-9(13)7-15-12/h3-7H,1-2H3,(H,14,15,16)
InChIKeyNNKIGVXFPXOVCI-UHFFFAOYSA-N
MW341.15 g/mol
LogP3.14
Rot. Bonds3

About 5-iodo-N-(4-methoxy-2-methylphenyl)pyrimidin-2-amine

5-iodo-N-(4-methoxy-2-methylphenyl)pyrimidin-2-amine (PubChem CID 116648971) has the molecular formula C12H12IN3O and a molecular weight of 341.15 g/mol. Its IUPAC name is 5-iodo-N-(4-methoxy-2-methylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-iodo-N-(4-methoxy-2-methylphenyl)pyrimidin-2-amine
PubChem CID116648971
Molecular FormulaC12H12IN3O
Molecular Weight341.15 g/mol
Exact Mass341.00
IUPAC Name5-iodo-N-(4-methoxy-2-methylphenyl)pyrimidin-2-amine
SMILESCOc1ccc(Nc2ncc(I)cn2)c(C)c1
InChIInChI=1S/C12H12IN3O/c1-8-5-10(17-2)3-4-11(8)16-12-14-6-9(13)7-15-12/h3-7H,1-2H3,(H,14,15,16)
InChIKeyNNKIGVXFPXOVCI-UHFFFAOYSA-N
XLogP3.14
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.15
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-dimethylphenyl)-5-iodopyrimidin-2-amine
CID 116648838
4-N-(4-methoxy-2-methylphenyl)-2-N,5-dimethylpyrimidine-2,4-diamine
CID 80824828
5-chloro-2-hydrazinyl-N-(4-methoxy-2-methylphenyl)pyrimidin-4-amine
CID 80918932
2-N-(4-methoxy-2-methylphenyl)-1,3-thiazole-2,5-diamine
CID 102768352
N-(4-chloro-2-methylphenyl)-4-methoxy-2-methylaniline
CID 139611066
N-(5-fluoro-2-methylphenyl)-5-iodopyrimidin-2-amine
CID 116648850
4-N-(4-methoxy-2-methylphenyl)-2-N-methylpyrimidine-2,4-diamine
CID 80824739
4,5-dichloro-N-(4-methoxy-2-methylphenyl)-2-methylaniline
CID 139788451
5-iodo-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
CID 115620538
2-hydrazinyl-N-(4-methoxy-2-methylphenyl)pyrimidin-4-amine
CID 80919406
4-N-(4-methoxy-2-methylphenyl)-2-N,2-N,6-N-trimethyl-1,3,5-triazine-2,4,6-triamine
CID 80804494
4-N-(4-methoxy-2-methylphenyl)-1H-pyrazole-4,5-diamine
CID 82237771

Frequently Asked Questions

What is the IUPAC name of 5-iodo-N-(4-methoxy-2-methylphenyl)pyrimidin-2-amine?
The IUPAC name of 5-iodo-N-(4-methoxy-2-methylphenyl)pyrimidin-2-amine (CID 116648971) is 5-iodo-N-(4-methoxy-2-methylphenyl)pyrimidin-2-amine.
What is the SMILES notation for 5-iodo-N-(4-methoxy-2-methylphenyl)pyrimidin-2-amine?
The canonical SMILES for 5-iodo-N-(4-methoxy-2-methylphenyl)pyrimidin-2-amine is COc1ccc(Nc2ncc(I)cn2)c(C)c1.
What is the InChIKey of 5-iodo-N-(4-methoxy-2-methylphenyl)pyrimidin-2-amine?
The InChIKey is NNKIGVXFPXOVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12IN3O/c1-8-5-10(17-2)3-4-11(8)16-12-14-6-9(13)7-15-12/h3-7H,1-2H3,(H,14,15,16).
What are the key properties of 5-iodo-N-(4-methoxy-2-methylphenyl)pyrimidin-2-amine?
5-iodo-N-(4-methoxy-2-methylphenyl)pyrimidin-2-amine has a molecular weight of 341.15 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-N-(4-methoxy-2-methylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 116648971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).