1-N-(5-iodopyrimidin-2-yl)-4-N,4-N-dimethylbenzene-1,4-diamine

C12H13IN4 — CID 116648876

IUPAC1-N-(5-iodopyrimidin-2-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
SMILESCN(C)c1ccc(Nc2ncc(I)cn2)cc1
InChIInChI=1S/C12H13IN4/c1-17(2)11-5-3-10(4-6-11)16-12-14-7-9(13)8-15-12/h3-8H,1-2H3,(H,14,15,16)
InChIKeyZMRRVWNEMJEEHA-UHFFFAOYSA-N
MW340.17 g/mol
LogP2.89
Rot. Bonds3

About 1-N-(5-iodopyrimidin-2-yl)-4-N,4-N-dimethylbenzene-1,4-diamine

1-N-(5-iodopyrimidin-2-yl)-4-N,4-N-dimethylbenzene-1,4-diamine (PubChem CID 116648876) has the molecular formula C12H13IN4 and a molecular weight of 340.17 g/mol. Its IUPAC name is 1-N-(5-iodopyrimidin-2-yl)-4-N,4-N-dimethylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(5-iodopyrimidin-2-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
PubChem CID116648876
Molecular FormulaC12H13IN4
Molecular Weight340.17 g/mol
Exact Mass340.02
IUPAC Name1-N-(5-iodopyrimidin-2-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
SMILESCN(C)c1ccc(Nc2ncc(I)cn2)cc1
InChIInChI=1S/C12H13IN4/c1-17(2)11-5-3-10(4-6-11)16-12-14-7-9(13)8-15-12/h3-8H,1-2H3,(H,14,15,16)
InChIKeyZMRRVWNEMJEEHA-UHFFFAOYSA-N
XLogP2.89
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.17
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-N-[4-(dimethylamino)phenyl]pyrimidine-2,5-diamine
CID 61147087
2-N,4-N-bis[4-(dimethylamino)phenyl]-5-fluoropyrimidine-2,4-diamine
CID 22060718
5-bromo-2-N-[4-(dimethylamino)phenyl]-4-N-phenylpyrimidine-2,4-diamine
CID 11668111
5-iodo-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine
CID 116648818
2-[4-(dimethylamino)anilino]-N-(3,4-dimethylphenyl)pyrimidine-5-carboxamide
CID 109266730
N-(4-chloro-2-methylphenyl)-2-[4-(dimethylamino)anilino]pyrimidine-5-carboxamide
CID 109269094
N-(6-ethoxy-3-pyridinyl)-5-iodopyrimidin-2-amine
CID 116649023
5-iodo-N-naphthalen-2-ylpyrimidin-2-amine
CID 116648943
2-N,4-N-bis[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine
CID 112931685
N-(3,5-dichlorophenyl)-5-iodopyrimidin-2-amine
CID 116648816
1-N-(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
CID 58016039
5-N-(4-bromophenyl)-3-N-[4-(dimethylamino)phenyl]-1,2,4-triazine-3,5-diamine
CID 112966989

Frequently Asked Questions

What is the IUPAC name of 1-N-(5-iodopyrimidin-2-yl)-4-N,4-N-dimethylbenzene-1,4-diamine?
The IUPAC name of 1-N-(5-iodopyrimidin-2-yl)-4-N,4-N-dimethylbenzene-1,4-diamine (CID 116648876) is 1-N-(5-iodopyrimidin-2-yl)-4-N,4-N-dimethylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-(5-iodopyrimidin-2-yl)-4-N,4-N-dimethylbenzene-1,4-diamine?
The canonical SMILES for 1-N-(5-iodopyrimidin-2-yl)-4-N,4-N-dimethylbenzene-1,4-diamine is CN(C)c1ccc(Nc2ncc(I)cn2)cc1.
What is the InChIKey of 1-N-(5-iodopyrimidin-2-yl)-4-N,4-N-dimethylbenzene-1,4-diamine?
The InChIKey is ZMRRVWNEMJEEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN4/c1-17(2)11-5-3-10(4-6-11)16-12-14-7-9(13)8-15-12/h3-8H,1-2H3,(H,14,15,16).
What are the key properties of 1-N-(5-iodopyrimidin-2-yl)-4-N,4-N-dimethylbenzene-1,4-diamine?
1-N-(5-iodopyrimidin-2-yl)-4-N,4-N-dimethylbenzene-1,4-diamine has a molecular weight of 340.17 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(5-iodopyrimidin-2-yl)-4-N,4-N-dimethylbenzene-1,4-diamine is sourced from PubChem (CID 116648876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).