ethyl 2-butyl-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate

C18H21FN2O2 — CID 139241110

IUPACethyl 2-butyl-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate
SMILESCCCCc1nc(C)c(C(=O)OCC)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C18H21FN2O2/c1-4-6-7-15-20-12(3)16(18(22)23-5-2)17(21-15)13-8-10-14(19)11-9-13/h8-11H,4-7H2,1-3H3
InChIKeyOHMUFVRBNFHODM-UHFFFAOYSA-N
MW316.38 g/mol
LogP4.11
Rot. Bonds6

About ethyl 2-butyl-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate

ethyl 2-butyl-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate (PubChem CID 139241110) has the molecular formula C18H21FN2O2 and a molecular weight of 316.38 g/mol. Its IUPAC name is ethyl 2-butyl-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-butyl-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate
PubChem CID139241110
Molecular FormulaC18H21FN2O2
Molecular Weight316.38 g/mol
Exact Mass316.16
IUPAC Nameethyl 2-butyl-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate
SMILESCCCCc1nc(C)c(C(=O)OCC)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C18H21FN2O2/c1-4-6-7-15-20-12(3)16(18(22)23-5-2)17(21-15)13-8-10-14(19)11-9-13/h8-11H,4-7H2,1-3H3
InChIKeyOHMUFVRBNFHODM-UHFFFAOYSA-N
XLogP4.11
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-butyl-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-butyl-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate (CID 139241110) is ethyl 2-butyl-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-butyl-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-butyl-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate is CCCCc1nc(C)c(C(=O)OCC)c(-c2ccc(F)cc2)n1.
What is the InChIKey of ethyl 2-butyl-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate?
The InChIKey is OHMUFVRBNFHODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O2/c1-4-6-7-15-20-12(3)16(18(22)23-5-2)17(21-15)13-8-10-14(19)11-9-13/h8-11H,4-7H2,1-3H3.
What are the key properties of ethyl 2-butyl-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate?
ethyl 2-butyl-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate has a molecular weight of 316.38 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butyl-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 139241110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).