1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-5-nitroanilino]-5-methylpyrimidin-4-yl]pyrazole-4-carbaldehyde

C22H24N8O5 — CID 121269200

IUPAC1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-5-nitroanilino]-5-methylpyrimidin-4-yl]pyrazole-4-carbaldehyde
SMILESCOc1cc(N2CCN(C(C)=O)CC2)c([N+](=O)[O-])cc1Nc1ncc(C)c(-n2cc(C=O)cn2)n1
InChIInChI=1S/C22H24N8O5/c1-14-10-23-22(26-21(14)29-12-16(13-31)11-24-29)25-17-8-19(30(33)34)18(9-20(17)35-3)28-6-4-27(5-7-28)15(2)32/h8-13H,4-7H2,1-3H3,(H,23,25,26)
InChIKeyUOALSLQLKZGJQP-UHFFFAOYSA-N
MW480.49 g/mol
LogP2.11
Rot. Bonds7

About 1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-5-nitroanilino]-5-methylpyrimidin-4-yl]pyrazole-4-carbaldehyde

1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-5-nitroanilino]-5-methylpyrimidin-4-yl]pyrazole-4-carbaldehyde (PubChem CID 121269200) has the molecular formula C22H24N8O5 and a molecular weight of 480.49 g/mol. Its IUPAC name is 1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-5-nitroanilino]-5-methylpyrimidin-4-yl]pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-5-nitroanilino]-5-methylpyrimidin-4-yl]pyrazole-4-carbaldehyde
PubChem CID121269200
Molecular FormulaC22H24N8O5
Molecular Weight480.49 g/mol
Exact Mass480.19
IUPAC Name1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-5-nitroanilino]-5-methylpyrimidin-4-yl]pyrazole-4-carbaldehyde
SMILESCOc1cc(N2CCN(C(C)=O)CC2)c([N+](=O)[O-])cc1Nc1ncc(C)c(-n2cc(C=O)cn2)n1
InChIInChI=1S/C22H24N8O5/c1-14-10-23-22(26-21(14)29-12-16(13-31)11-24-29)25-17-8-19(30(33)34)18(9-20(17)35-3)28-6-4-27(5-7-28)15(2)32/h8-13H,4-7H2,1-3H3,(H,23,25,26)
InChIKeyUOALSLQLKZGJQP-UHFFFAOYSA-N
XLogP2.11
TPSA148.62 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.49
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-5-nitroanilino]-5-methylpyrimidin-4-yl]pyrazole-4-carbaldehyde?
The IUPAC name of 1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-5-nitroanilino]-5-methylpyrimidin-4-yl]pyrazole-4-carbaldehyde (CID 121269200) is 1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-5-nitroanilino]-5-methylpyrimidin-4-yl]pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-5-nitroanilino]-5-methylpyrimidin-4-yl]pyrazole-4-carbaldehyde?
The canonical SMILES for 1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-5-nitroanilino]-5-methylpyrimidin-4-yl]pyrazole-4-carbaldehyde is COc1cc(N2CCN(C(C)=O)CC2)c([N+](=O)[O-])cc1Nc1ncc(C)c(-n2cc(C=O)cn2)n1.
What is the InChIKey of 1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-5-nitroanilino]-5-methylpyrimidin-4-yl]pyrazole-4-carbaldehyde?
The InChIKey is UOALSLQLKZGJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O5/c1-14-10-23-22(26-21(14)29-12-16(13-31)11-24-29)25-17-8-19(30(33)34)18(9-20(17)35-3)28-6-4-27(5-7-28)15(2)32/h8-13H,4-7H2,1-3H3,(H,23,25,26).
What are the key properties of 1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-5-nitroanilino]-5-methylpyrimidin-4-yl]pyrazole-4-carbaldehyde?
1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-5-nitroanilino]-5-methylpyrimidin-4-yl]pyrazole-4-carbaldehyde has a molecular weight of 480.49 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-5-nitroanilino]-5-methylpyrimidin-4-yl]pyrazole-4-carbaldehyde is sourced from PubChem (CID 121269200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).