ethyl 2-(butylamino)-4-methyl-6-phenylpyrimidine-5-carboxylate

C18H23N3O2 — CID 53306247

IUPACethyl 2-(butylamino)-4-methyl-6-phenylpyrimidine-5-carboxylate
SMILESCCCCNc1nc(C)c(C(=O)OCC)c(-c2ccccc2)n1
InChIInChI=1S/C18H23N3O2/c1-4-6-12-19-18-20-13(3)15(17(22)23-5-2)16(21-18)14-10-8-7-9-11-14/h7-11H,4-6,12H2,1-3H3,(H,19,20,21)
InChIKeyQRBKRBUNYJTVKL-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.84
Rot. Bonds7

About ethyl 2-(butylamino)-4-methyl-6-phenylpyrimidine-5-carboxylate

ethyl 2-(butylamino)-4-methyl-6-phenylpyrimidine-5-carboxylate (PubChem CID 53306247) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is ethyl 2-(butylamino)-4-methyl-6-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(butylamino)-4-methyl-6-phenylpyrimidine-5-carboxylate
PubChem CID53306247
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Nameethyl 2-(butylamino)-4-methyl-6-phenylpyrimidine-5-carboxylate
SMILESCCCCNc1nc(C)c(C(=O)OCC)c(-c2ccccc2)n1
InChIInChI=1S/C18H23N3O2/c1-4-6-12-19-18-20-13(3)15(17(22)23-5-2)16(21-18)14-10-8-7-9-11-14/h7-11H,4-6,12H2,1-3H3,(H,19,20,21)
InChIKeyQRBKRBUNYJTVKL-UHFFFAOYSA-N
XLogP3.84
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 ethyl 2-(butylamino)-4-methyl-6-phenylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(butylamino)-4-methyl-6-phenylpyrimidine-5-carboxylate (CID 53306247) is ethyl 2-(butylamino)-4-methyl-6-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(butylamino)-4-methyl-6-phenylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(butylamino)-4-methyl-6-phenylpyrimidine-5-carboxylate is CCCCNc1nc(C)c(C(=O)OCC)c(-c2ccccc2)n1.
What is the InChIKey of ethyl 2-(butylamino)-4-methyl-6-phenylpyrimidine-5-carboxylate?
The InChIKey is QRBKRBUNYJTVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-4-6-12-19-18-20-13(3)15(17(22)23-5-2)16(21-18)14-10-8-7-9-11-14/h7-11H,4-6,12H2,1-3H3,(H,19,20,21).
What are the key properties of ethyl 2-(butylamino)-4-methyl-6-phenylpyrimidine-5-carboxylate?
ethyl 2-(butylamino)-4-methyl-6-phenylpyrimidine-5-carboxylate has a molecular weight of 313.40 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(butylamino)-4-methyl-6-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 53306247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).