(3,5-dinitrophenyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone

C18H21N7O5 — CID 121031744

IUPAC(3,5-dinitrophenyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCCNc1cc(C)nc(N2CCN(C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)CC2)n1
InChIInChI=1S/C18H21N7O5/c1-3-19-16-8-12(2)20-18(21-16)23-6-4-22(5-7-23)17(26)13-9-14(24(27)28)11-15(10-13)25(29)30/h8-11H,3-7H2,1-2H3,(H,19,20,21)
InChIKeyYRLXBYBXEYNQNM-UHFFFAOYSA-N
MW415.41 g/mol
LogP2.00
Rot. Bonds6

About (3,5-dinitrophenyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone

(3,5-dinitrophenyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 121031744) has the molecular formula C18H21N7O5 and a molecular weight of 415.41 g/mol. Its IUPAC name is (3,5-dinitrophenyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dinitrophenyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
PubChem CID121031744
Molecular FormulaC18H21N7O5
Molecular Weight415.41 g/mol
Exact Mass415.16
IUPAC Name(3,5-dinitrophenyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCCNc1cc(C)nc(N2CCN(C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)CC2)n1
InChIInChI=1S/C18H21N7O5/c1-3-19-16-8-12(2)20-18(21-16)23-6-4-22(5-7-23)17(26)13-9-14(24(27)28)11-15(10-13)25(29)30/h8-11H,3-7H2,1-2H3,(H,19,20,21)
InChIKeyYRLXBYBXEYNQNM-UHFFFAOYSA-N
XLogP2.00
TPSA147.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

(3,5-dimethylphenyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 18566483
(2-chloro-4-nitrophenyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 121031743
1-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]propan-1-one
CID 18566443
[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 122346193
(5-bromo-3-pyridinyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 122346104
(3-bromophenyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 18566462
[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone
CID 122346184
[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-isoquinolin-1-ylmethanone
CID 122346166
[4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 554389
3-cyclopentyl-1-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]propan-1-one
CID 121031730
N-ethyl-6-methyl-2-piperidin-1-ylpyrimidin-4-amine
CID 62190895
(3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 159376289

Frequently Asked Questions

What is the IUPAC name of (3,5-dinitrophenyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of (3,5-dinitrophenyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone (CID 121031744) is (3,5-dinitrophenyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (3,5-dinitrophenyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for (3,5-dinitrophenyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone is CCNc1cc(C)nc(N2CCN(C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)CC2)n1.
What is the InChIKey of (3,5-dinitrophenyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone?
The InChIKey is YRLXBYBXEYNQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O5/c1-3-19-16-8-12(2)20-18(21-16)23-6-4-22(5-7-23)17(26)13-9-14(24(27)28)11-15(10-13)25(29)30/h8-11H,3-7H2,1-2H3,(H,19,20,21).
What are the key properties of (3,5-dinitrophenyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone?
(3,5-dinitrophenyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 415.41 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dinitrophenyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 121031744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).