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

C17H22N6O3 — CID 3734028

IUPAC6-(2,6-dimethylmorpholin-4-yl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine
SMILESCC1CN(c2nc(N(C)c3ccccc3)nc(N)c2[N+](=O)[O-])CC(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)
InChIKeyGABLLSFFWJWDSP-UHFFFAOYSA-N
MW358.40 g/mol
LogP2.35
Rot. Bonds4

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

6-(2,6-dimethylmorpholin-4-yl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine (PubChem CID 3734028) has the molecular formula C17H22N6O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is 6-(2,6-dimethylmorpholin-4-yl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(2,6-dimethylmorpholin-4-yl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine
PubChem CID3734028
Molecular FormulaC17H22N6O3
Molecular Weight358.40 g/mol
Exact Mass358.18
IUPAC Name6-(2,6-dimethylmorpholin-4-yl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine
SMILESCC1CN(c2nc(N(C)c3ccccc3)nc(N)c2[N+](=O)[O-])CC(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)
InChIKeyGABLLSFFWJWDSP-UHFFFAOYSA-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'}

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Related Compounds

4-N-(3-fluorophenyl)-5-nitro-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine
CID 3263117
2-[[6-Amino-2-(3-fluoroanilino)-5-nitropyrimidin-4-yl]amino]ethanol
CID 3301535
2-[[6-amino-2-(N-methylanilino)-5-nitropyrimidin-4-yl]amino]ethanol
CID 3362367
6-(4-ethylpiperazin-1-yl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine
CID 3422288
[4-Amino-5-nitro-6-(phenylamino)pyrimidin-2-yl]methylphenylamine
CID 3432411
4-N-(4-fluorophenyl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine
CID 3437523
2-N-methyl-6-morpholin-4-yl-5-nitro-2-N-phenylpyrimidine-2,4-diamine
CID 3727069
N4-(3-fluorophenyl)-N2-[3-(4-morpholinyl)propyl]-5-nitropyrimidine-2,4,6-triamine
CID 3732306
4-N-(2-fluorophenyl)-5-nitro-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine
CID 3759285
2-N-methyl-5-nitro-2-N-phenyl-6-piperidin-1-ylpyrimidine-2,4-diamine
CID 3778883
4-N-benzyl-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine
CID 3813865
N~4~-(2-fluorophenyl)-N~2~-methyl-5-nitro-N~2~-phenylpyrimidine-2,4,6-triamine
CID 3831815

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dimethylmorpholin-4-yl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine?
The IUPAC name of 6-(2,6-dimethylmorpholin-4-yl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine (CID 3734028) is 6-(2,6-dimethylmorpholin-4-yl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 6-(2,6-dimethylmorpholin-4-yl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 6-(2,6-dimethylmorpholin-4-yl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine is CC1CN(c2nc(N(C)c3ccccc3)nc(N)c2[N+](=O)[O-])CC(C)O1.
What is the InChIKey of 6-(2,6-dimethylmorpholin-4-yl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine?
The InChIKey is GABLLSFFWJWDSP-UHFFFAOYSA-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).
What are the key properties of 6-(2,6-dimethylmorpholin-4-yl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine?
6-(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-(2,6-dimethylmorpholin-4-yl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 3734028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).