butyl 4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzoate

C19H25N5O3 — CID 71213315

IUPACbutyl 4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(C)c(NC(=O)N(C)c2cc(NC)ncn2)c1
InChIInChI=1S/C19H25N5O3/c1-5-6-9-27-18(25)14-8-7-13(2)15(10-14)23-19(26)24(4)17-11-16(20-3)21-12-22-17/h7-8,10-12H,5-6,9H2,1-4H3,(H,23,26)(H,20,21,22)
InChIKeyXWCJBKFLEXTKKT-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.45
Rot. Bonds7

About butyl 4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzoate

butyl 4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzoate (PubChem CID 71213315) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is butyl 4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzoate
PubChem CID71213315
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC Namebutyl 4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(C)c(NC(=O)N(C)c2cc(NC)ncn2)c1
InChIInChI=1S/C19H25N5O3/c1-5-6-9-27-18(25)14-8-7-13(2)15(10-14)23-19(26)24(4)17-11-16(20-3)21-12-22-17/h7-8,10-12H,5-6,9H2,1-4H3,(H,23,26)(H,20,21,22)
InChIKeyXWCJBKFLEXTKKT-UHFFFAOYSA-N
XLogP3.45
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzoate?
The IUPAC name of butyl 4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzoate (CID 71213315) is butyl 4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzoate.
What is the SMILES notation for butyl 4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzoate?
The canonical SMILES for butyl 4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzoate is CCCCOC(=O)c1ccc(C)c(NC(=O)N(C)c2cc(NC)ncn2)c1.
What is the InChIKey of butyl 4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzoate?
The InChIKey is XWCJBKFLEXTKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3/c1-5-6-9-27-18(25)14-8-7-13(2)15(10-14)23-19(26)24(4)17-11-16(20-3)21-12-22-17/h7-8,10-12H,5-6,9H2,1-4H3,(H,23,26)(H,20,21,22).
What are the key properties of butyl 4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzoate?
butyl 4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzoate has a molecular weight of 371.44 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzoate is sourced from PubChem (CID 71213315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).