1-butyl-3-[[4-[(4-pyridin-4-ylpyrimidin-2-yl)amino]benzoyl]amino]urea

C21H23N7O2 — CID 141487140

IUPAC1-butyl-3-[[4-[(4-pyridin-4-ylpyrimidin-2-yl)amino]benzoyl]amino]urea
SMILESCCCCNC(=O)NNC(=O)c1ccc(Nc2nccc(-c3ccncc3)n2)cc1
InChIInChI=1S/C21H23N7O2/c1-2-3-11-24-21(30)28-27-19(29)16-4-6-17(7-5-16)25-20-23-14-10-18(26-20)15-8-12-22-13-9-15/h4-10,12-14H,2-3,11H2,1H3,(H,27,29)(H,23,25,26)(H2,24,28,30)
InChIKeyNXXQAQVTANXJAR-UHFFFAOYSA-N
MW405.46 g/mol
LogP3.03
Rot. Bonds7

About 1-butyl-3-[[4-[(4-pyridin-4-ylpyrimidin-2-yl)amino]benzoyl]amino]urea

1-butyl-3-[[4-[(4-pyridin-4-ylpyrimidin-2-yl)amino]benzoyl]amino]urea (PubChem CID 141487140) has the molecular formula C21H23N7O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is 1-butyl-3-[[4-[(4-pyridin-4-ylpyrimidin-2-yl)amino]benzoyl]amino]urea.

Molecular Properties

Compound Name1-butyl-3-[[4-[(4-pyridin-4-ylpyrimidin-2-yl)amino]benzoyl]amino]urea
PubChem CID141487140
Molecular FormulaC21H23N7O2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC Name1-butyl-3-[[4-[(4-pyridin-4-ylpyrimidin-2-yl)amino]benzoyl]amino]urea
SMILESCCCCNC(=O)NNC(=O)c1ccc(Nc2nccc(-c3ccncc3)n2)cc1
InChIInChI=1S/C21H23N7O2/c1-2-3-11-24-21(30)28-27-19(29)16-4-6-17(7-5-16)25-20-23-14-10-18(26-20)15-8-12-22-13-9-15/h4-10,12-14H,2-3,11H2,1H3,(H,27,29)(H,23,25,26)(H2,24,28,30)
InChIKeyNXXQAQVTANXJAR-UHFFFAOYSA-N
XLogP3.03
TPSA120.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-butyl-3-[[4-[(4-pyridin-4-ylpyrimidin-2-yl)amino]benzoyl]amino]urea?
The IUPAC name of 1-butyl-3-[[4-[(4-pyridin-4-ylpyrimidin-2-yl)amino]benzoyl]amino]urea (CID 141487140) is 1-butyl-3-[[4-[(4-pyridin-4-ylpyrimidin-2-yl)amino]benzoyl]amino]urea.
What is the SMILES notation for 1-butyl-3-[[4-[(4-pyridin-4-ylpyrimidin-2-yl)amino]benzoyl]amino]urea?
The canonical SMILES for 1-butyl-3-[[4-[(4-pyridin-4-ylpyrimidin-2-yl)amino]benzoyl]amino]urea is CCCCNC(=O)NNC(=O)c1ccc(Nc2nccc(-c3ccncc3)n2)cc1.
What is the InChIKey of 1-butyl-3-[[4-[(4-pyridin-4-ylpyrimidin-2-yl)amino]benzoyl]amino]urea?
The InChIKey is NXXQAQVTANXJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O2/c1-2-3-11-24-21(30)28-27-19(29)16-4-6-17(7-5-16)25-20-23-14-10-18(26-20)15-8-12-22-13-9-15/h4-10,12-14H,2-3,11H2,1H3,(H,27,29)(H,23,25,26)(H2,24,28,30).
What are the key properties of 1-butyl-3-[[4-[(4-pyridin-4-ylpyrimidin-2-yl)amino]benzoyl]amino]urea?
1-butyl-3-[[4-[(4-pyridin-4-ylpyrimidin-2-yl)amino]benzoyl]amino]urea has a molecular weight of 405.46 g/mol, XLogP of 3.03, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[[4-[(4-pyridin-4-ylpyrimidin-2-yl)amino]benzoyl]amino]urea is sourced from PubChem (CID 141487140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).