[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone

C18H22N6O3 — CID 122351267

IUPAC[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
SMILESCCNc1nc(C)cc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)n1
InChIInChI=1S/C18H22N6O3/c1-3-19-18-20-13(2)12-16(21-18)22-8-10-23(11-9-22)17(25)14-4-6-15(7-5-14)24(26)27/h4-7,12H,3,8-11H2,1-2H3,(H,19,20,21)
InChIKeyXYNBVFLPJDNGLN-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.09
Rot. Bonds5

About [4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone

[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone (PubChem CID 122351267) has the molecular formula C18H22N6O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is [4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
PubChem CID122351267
Molecular FormulaC18H22N6O3
Molecular Weight370.41 g/mol
Exact Mass370.18
IUPAC Name[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
SMILESCCNc1nc(C)cc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)n1
InChIInChI=1S/C18H22N6O3/c1-3-19-18-20-13(2)12-16(21-18)22-8-10-23(11-9-22)17(25)14-4-6-15(7-5-14)24(26)27/h4-7,12H,3,8-11H2,1-2H3,(H,19,20,21)
InChIKeyXYNBVFLPJDNGLN-UHFFFAOYSA-N
XLogP2.09
TPSA104.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone (CID 122351267) is [4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone is CCNc1nc(C)cc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)n1.
What is the InChIKey of [4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is XYNBVFLPJDNGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3/c1-3-19-18-20-13(2)12-16(21-18)22-8-10-23(11-9-22)17(25)14-4-6-15(7-5-14)24(26)27/h4-7,12H,3,8-11H2,1-2H3,(H,19,20,21).
What are the key properties of [4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone?
[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 370.41 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 122351267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).