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

C16H26N6O3 — CID 40626880

IUPAC2-N-cyclohexyl-6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidine-2,4-diamine
SMILESC[C@@H]1CN(c2nc(NC3CCCCC3)nc(N)c2[N+](=O)[O-])C[C@@H](C)O1
InChIInChI=1S/C16H26N6O3/c1-10-8-21(9-11(2)25-10)15-13(22(23)24)14(17)19-16(20-15)18-12-6-4-3-5-7-12/h10-12H,3-9H2,1-2H3,(H3,17,18,19,20)/t10-,11-/m1/s1
InChIKeyQUZSTUAYGZBXHS-GHMZBOCLSA-N
MW350.42 g/mol
LogP2.33
Rot. Bonds4

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

2-N-cyclohexyl-6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidine-2,4-diamine (PubChem CID 40626880) has the molecular formula C16H26N6O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-N-cyclohexyl-6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-cyclohexyl-6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidine-2,4-diamine
PubChem CID40626880
Molecular FormulaC16H26N6O3
Molecular Weight350.42 g/mol
Exact Mass350.21
IUPAC Name2-N-cyclohexyl-6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidine-2,4-diamine
SMILESC[C@@H]1CN(c2nc(NC3CCCCC3)nc(N)c2[N+](=O)[O-])C[C@@H](C)O1
InChIInChI=1S/C16H26N6O3/c1-10-8-21(9-11(2)25-10)15-13(22(23)24)14(17)19-16(20-15)18-12-6-4-3-5-7-12/h10-12H,3-9H2,1-2H3,(H3,17,18,19,20)/t10-,11-/m1/s1
InChIKeyQUZSTUAYGZBXHS-GHMZBOCLSA-N
XLogP2.33
TPSA119.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.33
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-cyclohexyl-6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 2-N-cyclohexyl-6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidine-2,4-diamine (CID 40626880) is 2-N-cyclohexyl-6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-cyclohexyl-6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-cyclohexyl-6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidine-2,4-diamine is C[C@@H]1CN(c2nc(NC3CCCCC3)nc(N)c2[N+](=O)[O-])C[C@@H](C)O1.
What is the InChIKey of 2-N-cyclohexyl-6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is QUZSTUAYGZBXHS-GHMZBOCLSA-N. The full InChI is InChI=1S/C16H26N6O3/c1-10-8-21(9-11(2)25-10)15-13(22(23)24)14(17)19-16(20-15)18-12-6-4-3-5-7-12/h10-12H,3-9H2,1-2H3,(H3,17,18,19,20)/t10-,11-/m1/s1.
What are the key properties of 2-N-cyclohexyl-6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidine-2,4-diamine?
2-N-cyclohexyl-6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 350.42 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-cyclohexyl-6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 40626880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).