2-N-(3,4-dimethylphenyl)-6-morpholin-4-yl-5-nitropyrimidine-2,4-diamine

C16H20N6O3 — CID 3774350

IUPAC2-N-(3,4-dimethylphenyl)-6-morpholin-4-yl-5-nitropyrimidine-2,4-diamine
SMILESCc1ccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCOCC3)n2)cc1C
InChIInChI=1S/C16H20N6O3/c1-10-3-4-12(9-11(10)2)18-16-19-14(17)13(22(23)24)15(20-16)21-5-7-25-8-6-21/h3-4,9H,5-8H2,1-2H3,(H3,17,18,19,20)
InChIKeyPLWCCZYLPSGFJY-UHFFFAOYSA-N
MW344.38 g/mol
LogP2.16
Rot. Bonds4

About 2-N-(3,4-dimethylphenyl)-6-morpholin-4-yl-5-nitropyrimidine-2,4-diamine

2-N-(3,4-dimethylphenyl)-6-morpholin-4-yl-5-nitropyrimidine-2,4-diamine (PubChem CID 3774350) has the molecular formula C16H20N6O3 and a molecular weight of 344.38 g/mol. Its IUPAC name is 2-N-(3,4-dimethylphenyl)-6-morpholin-4-yl-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3,4-dimethylphenyl)-6-morpholin-4-yl-5-nitropyrimidine-2,4-diamine
PubChem CID3774350
Molecular FormulaC16H20N6O3
Molecular Weight344.38 g/mol
Exact Mass344.16
IUPAC Name2-N-(3,4-dimethylphenyl)-6-morpholin-4-yl-5-nitropyrimidine-2,4-diamine
SMILESCc1ccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCOCC3)n2)cc1C
InChIInChI=1S/C16H20N6O3/c1-10-3-4-12(9-11(10)2)18-16-19-14(17)13(22(23)24)15(20-16)21-5-7-25-8-6-21/h3-4,9H,5-8H2,1-2H3,(H3,17,18,19,20)
InChIKeyPLWCCZYLPSGFJY-UHFFFAOYSA-N
XLogP2.16
TPSA119.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 52.16
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-(3,4-dimethylphenyl)-6-morpholin-4-yl-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3,4-dimethylphenyl)-6-morpholin-4-yl-5-nitropyrimidine-2,4-diamine (CID 3774350) is 2-N-(3,4-dimethylphenyl)-6-morpholin-4-yl-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3,4-dimethylphenyl)-6-morpholin-4-yl-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3,4-dimethylphenyl)-6-morpholin-4-yl-5-nitropyrimidine-2,4-diamine is Cc1ccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCOCC3)n2)cc1C.
What is the InChIKey of 2-N-(3,4-dimethylphenyl)-6-morpholin-4-yl-5-nitropyrimidine-2,4-diamine?
The InChIKey is PLWCCZYLPSGFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O3/c1-10-3-4-12(9-11(10)2)18-16-19-14(17)13(22(23)24)15(20-16)21-5-7-25-8-6-21/h3-4,9H,5-8H2,1-2H3,(H3,17,18,19,20).
What are the key properties of 2-N-(3,4-dimethylphenyl)-6-morpholin-4-yl-5-nitropyrimidine-2,4-diamine?
2-N-(3,4-dimethylphenyl)-6-morpholin-4-yl-5-nitropyrimidine-2,4-diamine has a molecular weight of 344.38 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3,4-dimethylphenyl)-6-morpholin-4-yl-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 3774350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).