2-N,6-dimethyl-4-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-nitropyrimidine-2,4-diamine

C11H15N7O3 — CID 106424456

IUPAC2-N,6-dimethyl-4-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-nitropyrimidine-2,4-diamine
SMILESCNc1nc(C)c([N+](=O)[O-])c(NCCc2nc(C)no2)n1
InChIInChI=1S/C11H15N7O3/c1-6-9(18(19)20)10(16-11(12-3)14-6)13-5-4-8-15-7(2)17-21-8/h4-5H2,1-3H3,(H2,12,13,14,16)
InChIKeyAUKIRTSWIJSCKL-UHFFFAOYSA-N
MW293.29 g/mol
LogP1.08
Rot. Bonds6

About 2-N,6-dimethyl-4-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-nitropyrimidine-2,4-diamine

2-N,6-dimethyl-4-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 106424456) has the molecular formula C11H15N7O3 and a molecular weight of 293.29 g/mol. Its IUPAC name is 2-N,6-dimethyl-4-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N,6-dimethyl-4-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-nitropyrimidine-2,4-diamine
PubChem CID106424456
Molecular FormulaC11H15N7O3
Molecular Weight293.29 g/mol
Exact Mass293.12
IUPAC Name2-N,6-dimethyl-4-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-nitropyrimidine-2,4-diamine
SMILESCNc1nc(C)c([N+](=O)[O-])c(NCCc2nc(C)no2)n1
InChIInChI=1S/C11H15N7O3/c1-6-9(18(19)20)10(16-11(12-3)14-6)13-5-4-8-15-7(2)17-21-8/h4-5H2,1-3H3,(H2,12,13,14,16)
InChIKeyAUKIRTSWIJSCKL-UHFFFAOYSA-N
XLogP1.08
TPSA131.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-ethyl-2-[[6-methyl-2-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanesulfonamide
CID 106343428
2-N,6-dimethyl-4-N-[(1-methylcyclopropyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 114102495
2-N,4-N-diethyl-6-methyl-5-nitropyrimidine-2,4-diamine
CID 18801447
2,6-dichloro-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-4-nitroaniline
CID 104917386
2-[[2-(ethylamino)-6-methyl-5-nitropyrimidin-4-yl]amino]ethanol
CID 114044118
2-methyl-1-[[6-methyl-2-(methylamino)-5-nitropyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-ol
CID 106248958
2-hydrazinyl-6-methyl-5-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]pyrimidin-4-amine
CID 114045044
6-N-methyl-4-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-propylpyrimidine-4,6-diamine
CID 106424383
N-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-5-nitrobenzamide
CID 133305971
3-chloro-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]pyridine-4-carbonitrile
CID 106417648
N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine
CID 106418783
N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]thiohydroxylamine
CID 155439756

Frequently Asked Questions

What is the IUPAC name of 2-N,6-dimethyl-4-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 2-N,6-dimethyl-4-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-nitropyrimidine-2,4-diamine (CID 106424456) is 2-N,6-dimethyl-4-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N,6-dimethyl-4-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 2-N,6-dimethyl-4-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-nitropyrimidine-2,4-diamine is CNc1nc(C)c([N+](=O)[O-])c(NCCc2nc(C)no2)n1.
What is the InChIKey of 2-N,6-dimethyl-4-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is AUKIRTSWIJSCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N7O3/c1-6-9(18(19)20)10(16-11(12-3)14-6)13-5-4-8-15-7(2)17-21-8/h4-5H2,1-3H3,(H2,12,13,14,16).
What are the key properties of 2-N,6-dimethyl-4-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-nitropyrimidine-2,4-diamine?
2-N,6-dimethyl-4-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 293.29 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,6-dimethyl-4-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 106424456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).