6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine

C17H22N6O3 — CID 40540393

IUPAC6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine
SMILESC[C@@H]1CN(c2nc(N(C)c3ccccc3)nc(N)c2[N+](=O)[O-])C[C@@H](C)O1
InChIInChI=1S/C17H22N6O3/c1-11-9-22(10-12(2)26-11)16-14(23(24)25)15(18)19-17(20-16)21(3)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3,(H2,18,19,20)/t11-,12-/m1/s1
InChIKeyGABLLSFFWJWDSP-VXGBXAGGSA-N
MW358.40 g/mol
LogP2.35
Rot. Bonds4

About 6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine

6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine (PubChem CID 40540393) has the molecular formula C17H22N6O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is 6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine
PubChem CID40540393
Molecular FormulaC17H22N6O3
Molecular Weight358.40 g/mol
Exact Mass358.18
IUPAC Name6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine
SMILESC[C@@H]1CN(c2nc(N(C)c3ccccc3)nc(N)c2[N+](=O)[O-])C[C@@H](C)O1
InChIInChI=1S/C17H22N6O3/c1-11-9-22(10-12(2)26-11)16-14(23(24)25)15(18)19-17(20-16)21(3)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3,(H2,18,19,20)/t11-,12-/m1/s1
InChIKeyGABLLSFFWJWDSP-VXGBXAGGSA-N
XLogP2.35
TPSA110.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.35
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'}

Analyze 6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine with MolForge

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Launch Full Analysis

Related Compounds

6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine
CID 7529008
6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-N-methyl-5-nitropyrimidine-2,4-diamine
CID 7529873
2-(4-benzylpiperazin-4-ium-1-yl)-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine
CID 7586873
6-(4-benzylpiperazin-1-yl)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine
CID 7542737
2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidin-4-amine
CID 98275444
6-ethyl-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine
CID 68895396
6-(2,6-dimethylmorpholin-4-yl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4-diamine
CID 4044963
6-(4-benzylpiperidin-1-yl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine
CID 7530207
6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-morpholin-4-yl-5-nitropyrimidin-4-amine
CID 7562246
2-[[4-amino-6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-2-yl]amino]acetic acid
CID 40965026
2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-6-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine
CID 7506221
6-(2,6-dimethylmorpholin-4-yl)-2-N-(3,4-dimethylphenyl)-5-nitropyrimidine-2,4-diamine
CID 3419392

Frequently Asked Questions

What is the IUPAC name of 6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine?
The IUPAC name of 6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine (CID 40540393) is 6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine is C[C@@H]1CN(c2nc(N(C)c3ccccc3)nc(N)c2[N+](=O)[O-])C[C@@H](C)O1.
What is the InChIKey of 6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine?
The InChIKey is GABLLSFFWJWDSP-VXGBXAGGSA-N. The full InChI is InChI=1S/C17H22N6O3/c1-11-9-22(10-12(2)26-11)16-14(23(24)25)15(18)19-17(20-16)21(3)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3,(H2,18,19,20)/t11-,12-/m1/s1.
What are the key properties of 6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine?
6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine has a molecular weight of 358.40 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 40540393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).