2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine

C17H22N6O3 — CID 25352579

IUPAC2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCc1ccc(Nc2nc(N3C[C@@H](C)O[C@@H](C)C3)nc(N)c2[N+](=O)[O-])cc1
InChIInChI=1S/C17H22N6O3/c1-10-4-6-13(7-5-10)19-16-14(23(24)25)15(18)20-17(21-16)22-8-11(2)26-12(3)9-22/h4-7,11-12H,8-9H2,1-3H3,(H3,18,19,20,21)/t11-,12+
InChIKeyMOHGDLGFZCYOFA-TXEJJXNPSA-N
MW358.40 g/mol
LogP2.63
Rot. Bonds4

About 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine

2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 25352579) has the molecular formula C17H22N6O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID25352579
Molecular FormulaC17H22N6O3
Molecular Weight358.40 g/mol
Exact Mass358.18
IUPAC Name2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCc1ccc(Nc2nc(N3C[C@@H](C)O[C@@H](C)C3)nc(N)c2[N+](=O)[O-])cc1
InChIInChI=1S/C17H22N6O3/c1-10-4-6-13(7-5-10)19-16-14(23(24)25)15(18)20-17(21-16)22-8-11(2)26-12(3)9-22/h4-7,11-12H,8-9H2,1-3H3,(H3,18,19,20,21)/t11-,12+
InChIKeyMOHGDLGFZCYOFA-TXEJJXNPSA-N
XLogP2.63
TPSA119.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.63
H-Bond Donors ≤ 52
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 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N-(4-methylphenyl)-2-(3-methylpiperidin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 3618804
2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 7480535
4-N-(3,4-dimethylphenyl)-2-(3,5-dimethylpiperidin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 3999303
6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine
CID 7529008
2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 7463225
2-(2,6-dimethylmorpholin-4-yl)-6-methoxy-5-nitropyrimidin-4-amine
CID 3311824
6-(2,6-dimethylmorpholin-4-yl)-2-N-(3,4-dimethylphenyl)-5-nitropyrimidine-2,4-diamine
CID 3419392
2-(2,6-dimethylmorpholin-4-yl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 4235932
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-nitro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-4,6-diamine
CID 7461280
4-N-(4-methoxyphenyl)-2-morpholin-4-yl-5-nitropyrimidine-4,6-diamine
CID 3286273
4-N-(4-fluorophenyl)-5-nitro-2-pyrrolidin-1-ylpyrimidine-4,6-diamine
CID 3799139
2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidin-4-amine
CID 98275444

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine (CID 25352579) is 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine is Cc1ccc(Nc2nc(N3C[C@@H](C)O[C@@H](C)C3)nc(N)c2[N+](=O)[O-])cc1.
What is the InChIKey of 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is MOHGDLGFZCYOFA-TXEJJXNPSA-N. The full InChI is InChI=1S/C17H22N6O3/c1-10-4-6-13(7-5-10)19-16-14(23(24)25)15(18)20-17(21-16)22-8-11(2)26-12(3)9-22/h4-7,11-12H,8-9H2,1-3H3,(H3,18,19,20,21)/t11-,12+.
What are the key properties of 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine?
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 358.40 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 25352579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).