N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-nitropyrimidin-2-amine

C16H16N6O3 — CID 133467708

IUPACN-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-nitropyrimidin-2-amine
SMILESCOc1cccc(C(Nc2ncc([N+](=O)[O-])cn2)c2nccn2C)c1
InChIInChI=1S/C16H16N6O3/c1-21-7-6-17-15(21)14(11-4-3-5-13(8-11)25-2)20-16-18-9-12(10-19-16)22(23)24/h3-10,14H,1-2H3,(H,18,19,20)
InChIKeyFKWOKPYGPSBVFK-UHFFFAOYSA-N
MW340.34 g/mol
LogP2.33
Rot. Bonds6

About N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-nitropyrimidin-2-amine

N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-nitropyrimidin-2-amine (PubChem CID 133467708) has the molecular formula C16H16N6O3 and a molecular weight of 340.34 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-nitropyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-nitropyrimidin-2-amine
PubChem CID133467708
Molecular FormulaC16H16N6O3
Molecular Weight340.34 g/mol
Exact Mass340.13
IUPAC NameN-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-nitropyrimidin-2-amine
SMILESCOc1cccc(C(Nc2ncc([N+](=O)[O-])cn2)c2nccn2C)c1
InChIInChI=1S/C16H16N6O3/c1-21-7-6-17-15(21)14(11-4-3-5-13(8-11)25-2)20-16-18-9-12(10-19-16)22(23)24/h3-10,14H,1-2H3,(H,18,19,20)
InChIKeyFKWOKPYGPSBVFK-UHFFFAOYSA-N
XLogP2.33
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzamide
CID 51269163
1-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-nitrophenyl)urea
CID 17493786
4-methoxy-N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]pyrimidin-2-amine
CID 30160578
N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-nitroquinolin-8-amine
CID 31539784
N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5,6-dimethyl-1,2,4-triazin-3-amine
CID 131963630
N,N-diethyl-4-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide
CID 24541736
N-tert-butyl-4-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide
CID 24541758
N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 24541735
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-6-nitro-1,3-benzothiazol-2-amine
CID 56554121
(1S)-N-(furan-2-ylmethyl)-1-(3-methoxyphenyl)-1-(1-methylimidazol-2-yl)methanamine
CID 94193703
N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-phenylacetamide
CID 40720270
N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]furan-2-carboxamide
CID 51269162

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-nitropyrimidin-2-amine?
The IUPAC name of N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-nitropyrimidin-2-amine (CID 133467708) is N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-nitropyrimidin-2-amine.
What is the SMILES notation for N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-nitropyrimidin-2-amine?
The canonical SMILES for N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-nitropyrimidin-2-amine is COc1cccc(C(Nc2ncc([N+](=O)[O-])cn2)c2nccn2C)c1.
What is the InChIKey of N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-nitropyrimidin-2-amine?
The InChIKey is FKWOKPYGPSBVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O3/c1-21-7-6-17-15(21)14(11-4-3-5-13(8-11)25-2)20-16-18-9-12(10-19-16)22(23)24/h3-10,14H,1-2H3,(H,18,19,20).
What are the key properties of N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-nitropyrimidin-2-amine?
N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-nitropyrimidin-2-amine has a molecular weight of 340.34 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-nitropyrimidin-2-amine is sourced from PubChem (CID 133467708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).