N-ethyl-5-nitro-6-(3-propan-2-ylpyrazol-1-yl)pyrimidin-4-amine

C12H16N6O2 — CID 80857998

IUPACN-ethyl-5-nitro-6-(3-propan-2-ylpyrazol-1-yl)pyrimidin-4-amine
SMILESCCNc1ncnc(-n2ccc(C(C)C)n2)c1[N+](=O)[O-]
InChIInChI=1S/C12H16N6O2/c1-4-13-11-10(18(19)20)12(15-7-14-11)17-6-5-9(16-17)8(2)3/h5-8H,4H2,1-3H3,(H,13,14,15)
InChIKeyMTLCQNSIWIESTK-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.13
Rot. Bonds5

About N-ethyl-5-nitro-6-(3-propan-2-ylpyrazol-1-yl)pyrimidin-4-amine

N-ethyl-5-nitro-6-(3-propan-2-ylpyrazol-1-yl)pyrimidin-4-amine (PubChem CID 80857998) has the molecular formula C12H16N6O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is N-ethyl-5-nitro-6-(3-propan-2-ylpyrazol-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-ethyl-5-nitro-6-(3-propan-2-ylpyrazol-1-yl)pyrimidin-4-amine
PubChem CID80857998
Molecular FormulaC12H16N6O2
Molecular Weight276.30 g/mol
Exact Mass276.13
IUPAC NameN-ethyl-5-nitro-6-(3-propan-2-ylpyrazol-1-yl)pyrimidin-4-amine
SMILESCCNc1ncnc(-n2ccc(C(C)C)n2)c1[N+](=O)[O-]
InChIInChI=1S/C12H16N6O2/c1-4-13-11-10(18(19)20)12(15-7-14-11)17-6-5-9(16-17)8(2)3/h5-8H,4H2,1-3H3,(H,13,14,15)
InChIKeyMTLCQNSIWIESTK-UHFFFAOYSA-N
XLogP2.13
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-5-nitro-6-(4-propan-2-ylpiperidin-1-yl)pyrimidin-4-amine
CID 103504662
N-ethyl-6-imidazol-1-yl-5-nitropyrimidin-4-amine
CID 23487256
N-ethyl-5-nitro-6-(2-propan-2-ylpyrrolidin-1-yl)pyrimidin-4-amine
CID 80856674
4-N-butan-2-yl-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23487237
N-ethyl-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23487085
6-N-ethyl-4-N-(1-methylpyrazol-3-yl)-5-nitropyrimidine-4,6-diamine
CID 80850004
[5-propan-2-yl-6-(3-propan-2-ylpyrazol-1-yl)pyrimidin-4-yl]hydrazine
CID 80900555
4-N-[1-(diethylamino)propan-2-yl]-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 80795062
6-N-ethyl-4-N-(1-imidazol-1-ylpropan-2-yl)-5-nitropyrimidine-4,6-diamine
CID 80782851
N-ethyl-6-(3-methylbutan-2-yloxy)-5-nitropyrimidin-4-amine
CID 80882486
4-[6-(ethylamino)-5-nitropyrimidin-4-yl]-1-methylpiperazin-2-one
CID 80845205
2-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]-2-(hydroxymethyl)propane-1,3-diol
CID 107855728

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-nitro-6-(3-propan-2-ylpyrazol-1-yl)pyrimidin-4-amine?
The IUPAC name of N-ethyl-5-nitro-6-(3-propan-2-ylpyrazol-1-yl)pyrimidin-4-amine (CID 80857998) is N-ethyl-5-nitro-6-(3-propan-2-ylpyrazol-1-yl)pyrimidin-4-amine.
What is the SMILES notation for N-ethyl-5-nitro-6-(3-propan-2-ylpyrazol-1-yl)pyrimidin-4-amine?
The canonical SMILES for N-ethyl-5-nitro-6-(3-propan-2-ylpyrazol-1-yl)pyrimidin-4-amine is CCNc1ncnc(-n2ccc(C(C)C)n2)c1[N+](=O)[O-].
What is the InChIKey of N-ethyl-5-nitro-6-(3-propan-2-ylpyrazol-1-yl)pyrimidin-4-amine?
The InChIKey is MTLCQNSIWIESTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O2/c1-4-13-11-10(18(19)20)12(15-7-14-11)17-6-5-9(16-17)8(2)3/h5-8H,4H2,1-3H3,(H,13,14,15).
What are the key properties of N-ethyl-5-nitro-6-(3-propan-2-ylpyrazol-1-yl)pyrimidin-4-amine?
N-ethyl-5-nitro-6-(3-propan-2-ylpyrazol-1-yl)pyrimidin-4-amine has a molecular weight of 276.30 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-nitro-6-(3-propan-2-ylpyrazol-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 80857998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).