5-iodo-6-(methoxymethyl)-2-(3-nitrophenyl)pyrimidin-4-amine

C12H11IN4O3 — CID 66301380

IUPAC5-iodo-6-(methoxymethyl)-2-(3-nitrophenyl)pyrimidin-4-amine
SMILESCOCc1nc(-c2cccc([N+](=O)[O-])c2)nc(N)c1I
InChIInChI=1S/C12H11IN4O3/c1-20-6-9-10(13)11(14)16-12(15-9)7-3-2-4-8(5-7)17(18)19/h2-5H,6H2,1H3,(H2,14,15,16)
InChIKeyBJQPWLUSAFHFBM-UHFFFAOYSA-N
MW386.15 g/mol
LogP2.38
Rot. Bonds4

About 5-iodo-6-(methoxymethyl)-2-(3-nitrophenyl)pyrimidin-4-amine

5-iodo-6-(methoxymethyl)-2-(3-nitrophenyl)pyrimidin-4-amine (PubChem CID 66301380) has the molecular formula C12H11IN4O3 and a molecular weight of 386.15 g/mol. Its IUPAC name is 5-iodo-6-(methoxymethyl)-2-(3-nitrophenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-iodo-6-(methoxymethyl)-2-(3-nitrophenyl)pyrimidin-4-amine
PubChem CID66301380
Molecular FormulaC12H11IN4O3
Molecular Weight386.15 g/mol
Exact Mass385.99
IUPAC Name5-iodo-6-(methoxymethyl)-2-(3-nitrophenyl)pyrimidin-4-amine
SMILESCOCc1nc(-c2cccc([N+](=O)[O-])c2)nc(N)c1I
InChIInChI=1S/C12H11IN4O3/c1-20-6-9-10(13)11(14)16-12(15-9)7-3-2-4-8(5-7)17(18)19/h2-5H,6H2,1H3,(H2,14,15,16)
InChIKeyBJQPWLUSAFHFBM-UHFFFAOYSA-N
XLogP2.38
TPSA104.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.15
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-5-iodo-6-(methoxymethyl)-2-(3-nitrophenyl)pyrimidine
CID 66292636
4-chloro-6-ethyl-5-methyl-2-(3-nitrophenyl)pyrimidine
CID 63548439
5-iodo-6-methyl-2-(3-nitrophenyl)-N-propylpyrimidin-4-amine
CID 66305532
2-(methoxymethyl)-6-(3-nitrophenyl)-1H-pyrimidine-4-thione
CID 106515751
(2S)-3-methoxy-2-methyl-1-N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]propane-1,2-diamine
CID 95769196
[4,5-dimethoxy-2-(3-nitrophenyl)phenyl]methanamine
CID 61385627
1-methoxy-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63344715
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
methyl 2-methyl-3-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]propanoate
CID 133301364
2-(7-bromo-1,3-benzodioxol-5-yl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine
CID 66298162
4-ethyl-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxylic acid
CID 10427877
1-(3-methoxypropyl)-3-(3-nitrophenyl)-1,2,4-triazole
CID 99788506

Frequently Asked Questions

What is the IUPAC name of 5-iodo-6-(methoxymethyl)-2-(3-nitrophenyl)pyrimidin-4-amine?
The IUPAC name of 5-iodo-6-(methoxymethyl)-2-(3-nitrophenyl)pyrimidin-4-amine (CID 66301380) is 5-iodo-6-(methoxymethyl)-2-(3-nitrophenyl)pyrimidin-4-amine.
What is the SMILES notation for 5-iodo-6-(methoxymethyl)-2-(3-nitrophenyl)pyrimidin-4-amine?
The canonical SMILES for 5-iodo-6-(methoxymethyl)-2-(3-nitrophenyl)pyrimidin-4-amine is COCc1nc(-c2cccc([N+](=O)[O-])c2)nc(N)c1I.
What is the InChIKey of 5-iodo-6-(methoxymethyl)-2-(3-nitrophenyl)pyrimidin-4-amine?
The InChIKey is BJQPWLUSAFHFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IN4O3/c1-20-6-9-10(13)11(14)16-12(15-9)7-3-2-4-8(5-7)17(18)19/h2-5H,6H2,1H3,(H2,14,15,16).
What are the key properties of 5-iodo-6-(methoxymethyl)-2-(3-nitrophenyl)pyrimidin-4-amine?
5-iodo-6-(methoxymethyl)-2-(3-nitrophenyl)pyrimidin-4-amine has a molecular weight of 386.15 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-6-(methoxymethyl)-2-(3-nitrophenyl)pyrimidin-4-amine is sourced from PubChem (CID 66301380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).