4-[4-(3,5-dimethylpyrazol-1-yl)-6-methyl-5-nitropyrimidin-2-yl]morpholine

C14H18N6O3 — CID 2912956

IUPAC4-[4-(3,5-dimethylpyrazol-1-yl)-6-methyl-5-nitropyrimidin-2-yl]morpholine
SMILESCc1cc(C)n(-c2nc(N3CCOCC3)nc(C)c2[N+](=O)[O-])n1
InChIInChI=1S/C14H18N6O3/c1-9-8-10(2)19(17-9)13-12(20(21)22)11(3)15-14(16-13)18-4-6-23-7-5-18/h8H,4-7H2,1-3H3
InChIKeyHSRBLRQEBKXOLC-UHFFFAOYSA-N
MW318.34 g/mol
LogP1.33
Rot. Bonds3

About 4-[4-(3,5-dimethylpyrazol-1-yl)-6-methyl-5-nitropyrimidin-2-yl]morpholine

4-[4-(3,5-dimethylpyrazol-1-yl)-6-methyl-5-nitropyrimidin-2-yl]morpholine (PubChem CID 2912956) has the molecular formula C14H18N6O3 and a molecular weight of 318.34 g/mol. Its IUPAC name is 4-[4-(3,5-dimethylpyrazol-1-yl)-6-methyl-5-nitropyrimidin-2-yl]morpholine.

Molecular Properties

Compound Name4-[4-(3,5-dimethylpyrazol-1-yl)-6-methyl-5-nitropyrimidin-2-yl]morpholine
PubChem CID2912956
Molecular FormulaC14H18N6O3
Molecular Weight318.34 g/mol
Exact Mass318.14
IUPAC Name4-[4-(3,5-dimethylpyrazol-1-yl)-6-methyl-5-nitropyrimidin-2-yl]morpholine
SMILESCc1cc(C)n(-c2nc(N3CCOCC3)nc(C)c2[N+](=O)[O-])n1
InChIInChI=1S/C14H18N6O3/c1-9-8-10(2)19(17-9)13-12(20(21)22)11(3)15-14(16-13)18-4-6-23-7-5-18/h8H,4-7H2,1-3H3
InChIKeyHSRBLRQEBKXOLC-UHFFFAOYSA-N
XLogP1.33
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 51.33
H-Bond Donors ≤ 50
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 4-[4-(3,5-dimethylpyrazol-1-yl)-6-methyl-5-nitropyrimidin-2-yl]morpholine?
The IUPAC name of 4-[4-(3,5-dimethylpyrazol-1-yl)-6-methyl-5-nitropyrimidin-2-yl]morpholine (CID 2912956) is 4-[4-(3,5-dimethylpyrazol-1-yl)-6-methyl-5-nitropyrimidin-2-yl]morpholine.
What is the SMILES notation for 4-[4-(3,5-dimethylpyrazol-1-yl)-6-methyl-5-nitropyrimidin-2-yl]morpholine?
The canonical SMILES for 4-[4-(3,5-dimethylpyrazol-1-yl)-6-methyl-5-nitropyrimidin-2-yl]morpholine is Cc1cc(C)n(-c2nc(N3CCOCC3)nc(C)c2[N+](=O)[O-])n1.
What is the InChIKey of 4-[4-(3,5-dimethylpyrazol-1-yl)-6-methyl-5-nitropyrimidin-2-yl]morpholine?
The InChIKey is HSRBLRQEBKXOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O3/c1-9-8-10(2)19(17-9)13-12(20(21)22)11(3)15-14(16-13)18-4-6-23-7-5-18/h8H,4-7H2,1-3H3.
What are the key properties of 4-[4-(3,5-dimethylpyrazol-1-yl)-6-methyl-5-nitropyrimidin-2-yl]morpholine?
4-[4-(3,5-dimethylpyrazol-1-yl)-6-methyl-5-nitropyrimidin-2-yl]morpholine has a molecular weight of 318.34 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,5-dimethylpyrazol-1-yl)-6-methyl-5-nitropyrimidin-2-yl]morpholine is sourced from PubChem (CID 2912956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).