6-methyl-2-(3-nitrophenyl)-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]pyrimidin-4-amine

C21H18N6O3 — CID 133363935

IUPAC6-methyl-2-(3-nitrophenyl)-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]pyrimidin-4-amine
SMILESCc1cc(NC(C)c2noc(-c3ccccc3)n2)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C21H18N6O3/c1-13-11-18(24-20(22-13)16-9-6-10-17(12-16)27(28)29)23-14(2)19-25-21(30-26-19)15-7-4-3-5-8-15/h3-12,14H,1-2H3,(H,22,23,24)
InChIKeyZYCAQLAFZFLNFX-UHFFFAOYSA-N
MW402.41 g/mol
LogP4.58
Rot. Bonds6

About 6-methyl-2-(3-nitrophenyl)-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]pyrimidin-4-amine

6-methyl-2-(3-nitrophenyl)-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]pyrimidin-4-amine (PubChem CID 133363935) has the molecular formula C21H18N6O3 and a molecular weight of 402.41 g/mol. Its IUPAC name is 6-methyl-2-(3-nitrophenyl)-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-methyl-2-(3-nitrophenyl)-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]pyrimidin-4-amine
PubChem CID133363935
Molecular FormulaC21H18N6O3
Molecular Weight402.41 g/mol
Exact Mass402.14
IUPAC Name6-methyl-2-(3-nitrophenyl)-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]pyrimidin-4-amine
SMILESCc1cc(NC(C)c2noc(-c3ccccc3)n2)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C21H18N6O3/c1-13-11-18(24-20(22-13)16-9-6-10-17(12-16)27(28)29)23-14(2)19-25-21(30-26-19)15-7-4-3-5-8-15/h3-12,14H,1-2H3,(H,22,23,24)
InChIKeyZYCAQLAFZFLNFX-UHFFFAOYSA-N
XLogP4.58
TPSA119.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 54.58
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

5-nitro-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]pyridin-2-amine
CID 133363978
6-methyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133337181
3-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]-1-phenylbutan-2-ol
CID 133400183
5-(4-methylphenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 877489
(2R)-2-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]butan-1-ol
CID 133434642
N-[1-(furan-2-yl)-2-methoxyethyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133336545
methyl 2-methyl-3-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]propanoate
CID 133301364
N'-methyl-N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-N'-propan-2-ylethane-1,2-diamine
CID 133301357
N-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine
CID 97209341
6-methyl-2-(3-nitrophenyl)pyrimidine-4-carbaldehyde
CID 62742267
4-methyl-N-[2-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 52675329
N-cyclohex-3-en-1-yl-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133311735

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(3-nitrophenyl)-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]pyrimidin-4-amine?
The IUPAC name of 6-methyl-2-(3-nitrophenyl)-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]pyrimidin-4-amine (CID 133363935) is 6-methyl-2-(3-nitrophenyl)-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-methyl-2-(3-nitrophenyl)-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-methyl-2-(3-nitrophenyl)-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]pyrimidin-4-amine is Cc1cc(NC(C)c2noc(-c3ccccc3)n2)nc(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 6-methyl-2-(3-nitrophenyl)-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]pyrimidin-4-amine?
The InChIKey is ZYCAQLAFZFLNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O3/c1-13-11-18(24-20(22-13)16-9-6-10-17(12-16)27(28)29)23-14(2)19-25-21(30-26-19)15-7-4-3-5-8-15/h3-12,14H,1-2H3,(H,22,23,24).
What are the key properties of 6-methyl-2-(3-nitrophenyl)-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]pyrimidin-4-amine?
6-methyl-2-(3-nitrophenyl)-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]pyrimidin-4-amine has a molecular weight of 402.41 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(3-nitrophenyl)-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 133363935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).