N-[(3-bromophenyl)methyl]-5-iodo-N-methylpyrimidin-4-amine

C12H11BrIN3 — CID 66340843

IUPACN-[(3-bromophenyl)methyl]-5-iodo-N-methylpyrimidin-4-amine
SMILESCN(Cc1cccc(Br)c1)c1ncncc1I
InChIInChI=1S/C12H11BrIN3/c1-17(12-11(14)6-15-8-16-12)7-9-3-2-4-10(13)5-9/h2-6,8H,7H2,1H3
InChIKeyNTAULDCPURGHPG-UHFFFAOYSA-N
MW404.05 g/mol
LogP3.48
Rot. Bonds3

About N-[(3-bromophenyl)methyl]-5-iodo-N-methylpyrimidin-4-amine

N-[(3-bromophenyl)methyl]-5-iodo-N-methylpyrimidin-4-amine (PubChem CID 66340843) has the molecular formula C12H11BrIN3 and a molecular weight of 404.05 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-5-iodo-N-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-5-iodo-N-methylpyrimidin-4-amine
PubChem CID66340843
Molecular FormulaC12H11BrIN3
Molecular Weight404.05 g/mol
Exact Mass402.92
IUPAC NameN-[(3-bromophenyl)methyl]-5-iodo-N-methylpyrimidin-4-amine
SMILESCN(Cc1cccc(Br)c1)c1ncncc1I
InChIInChI=1S/C12H11BrIN3/c1-17(12-11(14)6-15-8-16-12)7-9-3-2-4-10(13)5-9/h2-6,8H,7H2,1H3
InChIKeyNTAULDCPURGHPG-UHFFFAOYSA-N
XLogP3.48
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.05
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromophenyl)methyl]-5-iodo-N-methylpyrimidin-4-amine
CID 66340839
5-iodo-N-methyl-N-(pyridin-2-ylmethyl)pyrimidin-4-amine
CID 66340183
3-N-[(3-bromophenyl)methyl]-3-N-methylpyrazine-2,3-diamine
CID 113228946
N-(furan-2-ylmethyl)-5-iodo-N-methylpyrimidin-4-amine
CID 65418233
N-[(3-bromophenyl)methyl]-5-(chloromethyl)-N,2-dimethylpyrimidin-4-amine
CID 114215414
3-[(3-bromophenyl)methyl-methylamino]pyrazine-2-carbonitrile
CID 62683505
N-[(3-bromophenyl)methyl]-N-methylpyrimidine-5-carboxamide
CID 104626014
2-N-[(3-bromophenyl)methyl]-2-N,4-dimethylpyridine-2,5-diamine
CID 79173849
5-iodo-N-methyl-N-[(2-methylfuran-3-yl)methyl]pyrimidin-4-amine
CID 66340189
2-[(3-bromophenyl)methyl-methylamino]pyridine-3-carbothioamide
CID 61416167
N-[(3-bromophenyl)methyl]-4-chloro-N-methylphthalazin-1-amine
CID 62141752
5-bromo-N-[(4-ethylphenyl)methyl]-N-methylpyrimidin-4-amine
CID 66339754

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-5-iodo-N-methylpyrimidin-4-amine?
The IUPAC name of N-[(3-bromophenyl)methyl]-5-iodo-N-methylpyrimidin-4-amine (CID 66340843) is N-[(3-bromophenyl)methyl]-5-iodo-N-methylpyrimidin-4-amine.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-5-iodo-N-methylpyrimidin-4-amine?
The canonical SMILES for N-[(3-bromophenyl)methyl]-5-iodo-N-methylpyrimidin-4-amine is CN(Cc1cccc(Br)c1)c1ncncc1I.
What is the InChIKey of N-[(3-bromophenyl)methyl]-5-iodo-N-methylpyrimidin-4-amine?
The InChIKey is NTAULDCPURGHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrIN3/c1-17(12-11(14)6-15-8-16-12)7-9-3-2-4-10(13)5-9/h2-6,8H,7H2,1H3.
What are the key properties of N-[(3-bromophenyl)methyl]-5-iodo-N-methylpyrimidin-4-amine?
N-[(3-bromophenyl)methyl]-5-iodo-N-methylpyrimidin-4-amine has a molecular weight of 404.05 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-5-iodo-N-methylpyrimidin-4-amine is sourced from PubChem (CID 66340843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).