5-iodo-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine

C12H12IN3O — CID 115620538

IUPAC5-iodo-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
SMILESCOc1ccc(CNc2ncc(I)cn2)cc1
InChIInChI=1S/C12H12IN3O/c1-17-11-4-2-9(3-5-11)6-14-12-15-7-10(13)8-16-12/h2-5,7-8H,6H2,1H3,(H,14,15,16)
InChIKeyMEHQCEPXBQUELN-UHFFFAOYSA-N
MW341.15 g/mol
LogP2.70
Rot. Bonds4

About 5-iodo-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine

5-iodo-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine (PubChem CID 115620538) has the molecular formula C12H12IN3O and a molecular weight of 341.15 g/mol. Its IUPAC name is 5-iodo-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-iodo-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
PubChem CID115620538
Molecular FormulaC12H12IN3O
Molecular Weight341.15 g/mol
Exact Mass341.00
IUPAC Name5-iodo-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
SMILESCOc1ccc(CNc2ncc(I)cn2)cc1
InChIInChI=1S/C12H12IN3O/c1-17-11-4-2-9(3-5-11)6-14-12-15-7-10(13)8-16-12/h2-5,7-8H,6H2,1H3,(H,14,15,16)
InChIKeyMEHQCEPXBQUELN-UHFFFAOYSA-N
XLogP2.70
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.15
LogP ≤ 52.70
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

5-iodo-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine;(4-methoxyphenyl)methanamine
CID 138683371
N-[(4-methoxyphenyl)methyl]-5-(2-methylsulfanylethoxy)pyrimidin-2-amine
CID 58339649
5-chloro-N-[(4-methoxyphenyl)methyl]-4-methylpyrimidin-2-amine
CID 90902051
N-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
CID 53217154
5-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine
CID 114600577
N-[[4-(2-aminoethyl)phenyl]methyl]-5-iodopyrimidin-2-amine
CID 116648562
2-[(4-methoxyphenyl)methylamino]-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 109256082
N-(4-acetamidophenyl)-2-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxamide
CID 109258158
5-chloro-2-hydrazinyl-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine
CID 80932410
3-[(4-methoxyphenyl)methylamino]-1H-pyridazine-6-thione
CID 106523217
5-fluoro-N-[(4-methoxyphenyl)methyl]pyridin-2-amine
CID 61311584
4-ethoxy-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
CID 112636470

Frequently Asked Questions

What is the IUPAC name of 5-iodo-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine?
The IUPAC name of 5-iodo-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine (CID 115620538) is 5-iodo-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine.
What is the SMILES notation for 5-iodo-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine?
The canonical SMILES for 5-iodo-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine is COc1ccc(CNc2ncc(I)cn2)cc1.
What is the InChIKey of 5-iodo-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine?
The InChIKey is MEHQCEPXBQUELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12IN3O/c1-17-11-4-2-9(3-5-11)6-14-12-15-7-10(13)8-16-12/h2-5,7-8H,6H2,1H3,(H,14,15,16).
What are the key properties of 5-iodo-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine?
5-iodo-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine has a molecular weight of 341.15 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine is sourced from PubChem (CID 115620538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).