2,5-dichloro-N-[(2R)-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butan-2-yl]pyrimidin-4-amine

C12H14Cl2N6O3 — CID 151678293

IUPAC2,5-dichloro-N-[(2R)-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butan-2-yl]pyrimidin-4-amine
SMILESCc1[nH]nc(OCC[C@@H](C)Nc2nc(Cl)ncc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H14Cl2N6O3/c1-6(16-10-8(13)5-15-12(14)17-10)3-4-23-11-9(20(21)22)7(2)18-19-11/h5-6H,3-4H2,1-2H3,(H,18,19)(H,15,16,17)/t6-/m1/s1
InChIKeyQZZIYBMRUDGRGF-ZCFIWIBFSA-N
MW361.19 g/mol
LogP2.99
Rot. Bonds7

About 2,5-dichloro-N-[(2R)-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butan-2-yl]pyrimidin-4-amine

2,5-dichloro-N-[(2R)-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butan-2-yl]pyrimidin-4-amine (PubChem CID 151678293) has the molecular formula C12H14Cl2N6O3 and a molecular weight of 361.19 g/mol. Its IUPAC name is 2,5-dichloro-N-[(2R)-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butan-2-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name2,5-dichloro-N-[(2R)-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butan-2-yl]pyrimidin-4-amine
PubChem CID151678293
Molecular FormulaC12H14Cl2N6O3
Molecular Weight361.19 g/mol
Exact Mass360.05
IUPAC Name2,5-dichloro-N-[(2R)-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butan-2-yl]pyrimidin-4-amine
SMILESCc1[nH]nc(OCC[C@@H](C)Nc2nc(Cl)ncc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H14Cl2N6O3/c1-6(16-10-8(13)5-15-12(14)17-10)3-4-23-11-9(20(21)22)7(2)18-19-11/h5-6H,3-4H2,1-2H3,(H,18,19)(H,15,16,17)/t6-/m1/s1
InChIKeyQZZIYBMRUDGRGF-ZCFIWIBFSA-N
XLogP2.99
TPSA118.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.19
LogP ≤ 52.99
H-Bond Donors ≤ 52
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

2,5-dichloro-4-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butyl]pyrimidine
CID 159535434
(2R)-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butan-2-amine
CID 137407958
2-chloro-N-[4-(1-cyclopentyl-5-methyl-4-nitropyrazol-3-yl)oxybutan-2-yl]-5-methylpyrimidin-4-amine
CID 137418277
2,5-dichloro-N-(1-methoxypropan-2-yl)pyrimidin-4-amine
CID 79632585
2-chloro-5-nitro-N-pent-4-yn-2-ylpyrimidin-4-amine
CID 106196060
5-chloro-4-N-(4-methoxybutan-2-yl)-2-N-methylpyrimidine-2,4-diamine
CID 80844103
2-chloro-N-(1-methoxypropan-2-yl)-6-methyl-5-nitropyrimidin-4-amine
CID 18801452
4-N-(2,5-dichloropyrimidin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine
CID 79633492
4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butan-2-imine
CID 155397826
methyl 2-[(2,5-dichloropyrimidin-4-yl)amino]propanoate
CID 79632906
5-chloro-N-(4-methoxybutan-2-yl)pyrimidin-4-amine
CID 105369462
2-hydrazinyl-N-(4-methoxybutan-2-yl)-6-methyl-5-nitropyrimidin-4-amine
CID 114045068

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[(2R)-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butan-2-yl]pyrimidin-4-amine?
The IUPAC name of 2,5-dichloro-N-[(2R)-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butan-2-yl]pyrimidin-4-amine (CID 151678293) is 2,5-dichloro-N-[(2R)-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butan-2-yl]pyrimidin-4-amine.
What is the SMILES notation for 2,5-dichloro-N-[(2R)-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butan-2-yl]pyrimidin-4-amine?
The canonical SMILES for 2,5-dichloro-N-[(2R)-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butan-2-yl]pyrimidin-4-amine is Cc1[nH]nc(OCC[C@@H](C)Nc2nc(Cl)ncc2Cl)c1[N+](=O)[O-].
What is the InChIKey of 2,5-dichloro-N-[(2R)-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butan-2-yl]pyrimidin-4-amine?
The InChIKey is QZZIYBMRUDGRGF-ZCFIWIBFSA-N. The full InChI is InChI=1S/C12H14Cl2N6O3/c1-6(16-10-8(13)5-15-12(14)17-10)3-4-23-11-9(20(21)22)7(2)18-19-11/h5-6H,3-4H2,1-2H3,(H,18,19)(H,15,16,17)/t6-/m1/s1.
What are the key properties of 2,5-dichloro-N-[(2R)-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butan-2-yl]pyrimidin-4-amine?
2,5-dichloro-N-[(2R)-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butan-2-yl]pyrimidin-4-amine has a molecular weight of 361.19 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[(2R)-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butan-2-yl]pyrimidin-4-amine is sourced from PubChem (CID 151678293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).