N-[(3-amino-2-methylphenyl)methyl]-5-iodopyrimidin-4-amine

C12H13IN4 — CID 103110845

IUPACN-[(3-amino-2-methylphenyl)methyl]-5-iodopyrimidin-4-amine
SMILESCc1c(N)cccc1CNc1ncncc1I
InChIInChI=1S/C12H13IN4/c1-8-9(3-2-4-11(8)14)5-16-12-10(13)6-15-7-17-12/h2-4,6-7H,5,14H2,1H3,(H,15,16,17)
InChIKeyLZNDHHZFSXHAKL-UHFFFAOYSA-N
MW340.17 g/mol
LogP2.58
Rot. Bonds3

About N-[(3-amino-2-methylphenyl)methyl]-5-iodopyrimidin-4-amine

N-[(3-amino-2-methylphenyl)methyl]-5-iodopyrimidin-4-amine (PubChem CID 103110845) has the molecular formula C12H13IN4 and a molecular weight of 340.17 g/mol. Its IUPAC name is N-[(3-amino-2-methylphenyl)methyl]-5-iodopyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3-amino-2-methylphenyl)methyl]-5-iodopyrimidin-4-amine
PubChem CID103110845
Molecular FormulaC12H13IN4
Molecular Weight340.17 g/mol
Exact Mass340.02
IUPAC NameN-[(3-amino-2-methylphenyl)methyl]-5-iodopyrimidin-4-amine
SMILESCc1c(N)cccc1CNc1ncncc1I
InChIInChI=1S/C12H13IN4/c1-8-9(3-2-4-11(8)14)5-16-12-10(13)6-15-7-17-12/h2-4,6-7H,5,14H2,1H3,(H,15,16,17)
InChIKeyLZNDHHZFSXHAKL-UHFFFAOYSA-N
XLogP2.58
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.17
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-amino-2-methylphenyl)methyl]-5-chloropyrimidin-2-amine
CID 103111130
N-[(5-amino-2-methoxyphenyl)methyl]-5-iodopyrimidin-4-amine
CID 66319729
5-iodo-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]pyrimidin-4-amine
CID 66342116
5-iodo-N-[[3-(methoxymethyl)phenyl]methyl]pyrimidin-4-amine
CID 66342329
N-[1-(2-aminophenyl)ethyl]-5-iodopyrimidin-4-amine
CID 66318831
N-[(3-amino-2-methylphenyl)methyl]-6-ethoxypyridin-2-amine
CID 103110789
6-[(3-amino-2-methylphenyl)methylamino]-2H-1,2,4-triazine-3,5-dione
CID 103110996
N-(2,6-dimethylphenyl)-5-iodopyrimidin-4-amine
CID 66342395
N-[(3-amino-2-methylphenyl)methyl]-5-methyl-1,3,4-thiadiazol-2-amine
CID 103110802
5-iodo-N-(1H-pyrazol-5-ylmethyl)pyrimidin-4-amine
CID 66341453
5-iodo-N-(thiophen-3-ylmethyl)pyrimidin-4-amine
CID 66341707
N-butyl-5-iodopyrimidin-4-amine
CID 65418648

Frequently Asked Questions

What is the IUPAC name of N-[(3-amino-2-methylphenyl)methyl]-5-iodopyrimidin-4-amine?
The IUPAC name of N-[(3-amino-2-methylphenyl)methyl]-5-iodopyrimidin-4-amine (CID 103110845) is N-[(3-amino-2-methylphenyl)methyl]-5-iodopyrimidin-4-amine.
What is the SMILES notation for N-[(3-amino-2-methylphenyl)methyl]-5-iodopyrimidin-4-amine?
The canonical SMILES for N-[(3-amino-2-methylphenyl)methyl]-5-iodopyrimidin-4-amine is Cc1c(N)cccc1CNc1ncncc1I.
What is the InChIKey of N-[(3-amino-2-methylphenyl)methyl]-5-iodopyrimidin-4-amine?
The InChIKey is LZNDHHZFSXHAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN4/c1-8-9(3-2-4-11(8)14)5-16-12-10(13)6-15-7-17-12/h2-4,6-7H,5,14H2,1H3,(H,15,16,17).
What are the key properties of N-[(3-amino-2-methylphenyl)methyl]-5-iodopyrimidin-4-amine?
N-[(3-amino-2-methylphenyl)methyl]-5-iodopyrimidin-4-amine has a molecular weight of 340.17 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-amino-2-methylphenyl)methyl]-5-iodopyrimidin-4-amine is sourced from PubChem (CID 103110845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).