[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone

C16H20N6O4 — CID 122332738

IUPAC[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
SMILESCc1cc(N(C)C)nc(N2CCN(C(=O)c3ccc([N+](=O)[O-])o3)CC2)n1
InChIInChI=1S/C16H20N6O4/c1-11-10-13(19(2)3)18-16(17-11)21-8-6-20(7-9-21)15(23)12-4-5-14(26-12)22(24)25/h4-5,10H,6-9H2,1-3H3
InChIKeyILSTYDRYSRXLJG-UHFFFAOYSA-N
MW360.37 g/mol
LogP1.31
Rot. Bonds4

About [4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone

[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone (PubChem CID 122332738) has the molecular formula C16H20N6O4 and a molecular weight of 360.37 g/mol. Its IUPAC name is [4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone.

Molecular Properties

Compound Name[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
PubChem CID122332738
Molecular FormulaC16H20N6O4
Molecular Weight360.37 g/mol
Exact Mass360.15
IUPAC Name[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
SMILESCc1cc(N(C)C)nc(N2CCN(C(=O)c3ccc([N+](=O)[O-])o3)CC2)n1
InChIInChI=1S/C16H20N6O4/c1-11-10-13(19(2)3)18-16(17-11)21-8-6-20(7-9-21)15(23)12-4-5-14(26-12)22(24)25/h4-5,10H,6-9H2,1-3H3
InChIKeyILSTYDRYSRXLJG-UHFFFAOYSA-N
XLogP1.31
TPSA108.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 51.31
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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Related Compounds

[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 122332746
[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-phenylmethanone
CID 121031818
1-[4-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]phenyl]ethanone
CID 122332892
[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(3,5-dimethylphenyl)methanone
CID 18566518
[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 122339190
(3-bromophenyl)-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 22585317
2-(4-chlorophenyl)-1-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 121031971
[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 122332871
[4-(4-hydroxyphenyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 112763124
azocan-1-yl-(5-nitrofuran-2-yl)methanone
CID 3312856
(2-chloro-4-fluorophenyl)-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 121031840
[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 7294801

Frequently Asked Questions

What is the IUPAC name of [4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?
The IUPAC name of [4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone (CID 122332738) is [4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone.
What is the SMILES notation for [4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?
The canonical SMILES for [4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone is Cc1cc(N(C)C)nc(N2CCN(C(=O)c3ccc([N+](=O)[O-])o3)CC2)n1.
What is the InChIKey of [4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?
The InChIKey is ILSTYDRYSRXLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O4/c1-11-10-13(19(2)3)18-16(17-11)21-8-6-20(7-9-21)15(23)12-4-5-14(26-12)22(24)25/h4-5,10H,6-9H2,1-3H3.
What are the key properties of [4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?
[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone has a molecular weight of 360.37 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone is sourced from PubChem (CID 122332738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).