4-[[2-(4-carbamoylanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]benzamide

C19H17N7O4 — CID 2859302

IUPAC4-[[2-(4-carbamoylanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]benzamide
SMILESCc1nc(Nc2ccc(C(N)=O)cc2)nc(Nc2ccc(C(N)=O)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C19H17N7O4/c1-10-15(26(29)30)18(23-13-6-2-11(3-7-13)16(20)27)25-19(22-10)24-14-8-4-12(5-9-14)17(21)28/h2-9H,1H3,(H2,20,27)(H2,21,28)(H2,22,23,24,25)
InChIKeyZLQJPGIYKYBPDG-UHFFFAOYSA-N
MW407.39 g/mol
LogP2.38
Rot. Bonds7

About 4-[[2-(4-carbamoylanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]benzamide

4-[[2-(4-carbamoylanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]benzamide (PubChem CID 2859302) has the molecular formula C19H17N7O4 and a molecular weight of 407.39 g/mol. Its IUPAC name is 4-[[2-(4-carbamoylanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound Name4-[[2-(4-carbamoylanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]benzamide
PubChem CID2859302
Molecular FormulaC19H17N7O4
Molecular Weight407.39 g/mol
Exact Mass407.13
IUPAC Name4-[[2-(4-carbamoylanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]benzamide
SMILESCc1nc(Nc2ccc(C(N)=O)cc2)nc(Nc2ccc(C(N)=O)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C19H17N7O4/c1-10-15(26(29)30)18(23-13-6-2-11(3-7-13)16(20)27)25-19(22-10)24-14-8-4-12(5-9-14)17(21)28/h2-9H,1H3,(H2,20,27)(H2,21,28)(H2,22,23,24,25)
InChIKeyZLQJPGIYKYBPDG-UHFFFAOYSA-N
XLogP2.38
TPSA179.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 52.38
H-Bond Donors ≤ 54
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-[[2-(4-carbamoylanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]benzamide?
The IUPAC name of 4-[[2-(4-carbamoylanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]benzamide (CID 2859302) is 4-[[2-(4-carbamoylanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for 4-[[2-(4-carbamoylanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]benzamide?
The canonical SMILES for 4-[[2-(4-carbamoylanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]benzamide is Cc1nc(Nc2ccc(C(N)=O)cc2)nc(Nc2ccc(C(N)=O)cc2)c1[N+](=O)[O-].
What is the InChIKey of 4-[[2-(4-carbamoylanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]benzamide?
The InChIKey is ZLQJPGIYKYBPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O4/c1-10-15(26(29)30)18(23-13-6-2-11(3-7-13)16(20)27)25-19(22-10)24-14-8-4-12(5-9-14)17(21)28/h2-9H,1H3,(H2,20,27)(H2,21,28)(H2,22,23,24,25).
What are the key properties of 4-[[2-(4-carbamoylanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]benzamide?
4-[[2-(4-carbamoylanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]benzamide has a molecular weight of 407.39 g/mol, XLogP of 2.38, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-carbamoylanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 2859302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).