ethyl 2-[1-(2-cyanophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-1-ethyl-5-methoxy-6-oxopyrimidine-4-carboxylate

C24H27N5O4 — CID 166100123

IUPACethyl 2-[1-(2-cyanophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-1-ethyl-5-methoxy-6-oxopyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(C(C)C(c2cnn(C)c2)c2ccccc2C#N)n(CC)c(=O)c1OC
InChIInChI=1S/C24H27N5O4/c1-6-29-22(27-20(24(31)33-7-2)21(32-5)23(29)30)15(3)19(17-13-26-28(4)14-17)18-11-9-8-10-16(18)12-25/h8-11,13-15,19H,6-7H2,1-5H3
InChIKeyBSMGPIUZSWLPQA-UHFFFAOYSA-N
MW449.51 g/mol
LogP2.99
Rot. Bonds8

About ethyl 2-[1-(2-cyanophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-1-ethyl-5-methoxy-6-oxopyrimidine-4-carboxylate

ethyl 2-[1-(2-cyanophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-1-ethyl-5-methoxy-6-oxopyrimidine-4-carboxylate (PubChem CID 166100123) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is ethyl 2-[1-(2-cyanophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-1-ethyl-5-methoxy-6-oxopyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-(2-cyanophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-1-ethyl-5-methoxy-6-oxopyrimidine-4-carboxylate
PubChem CID166100123
Molecular FormulaC24H27N5O4
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC Nameethyl 2-[1-(2-cyanophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-1-ethyl-5-methoxy-6-oxopyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(C(C)C(c2cnn(C)c2)c2ccccc2C#N)n(CC)c(=O)c1OC
InChIInChI=1S/C24H27N5O4/c1-6-29-22(27-20(24(31)33-7-2)21(32-5)23(29)30)15(3)19(17-13-26-28(4)14-17)18-11-9-8-10-16(18)12-25/h8-11,13-15,19H,6-7H2,1-5H3
InChIKeyBSMGPIUZSWLPQA-UHFFFAOYSA-N
XLogP2.99
TPSA112.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(2-cyanophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-1-ethyl-5-methoxy-6-oxopyrimidine-4-carboxylate?
The IUPAC name of ethyl 2-[1-(2-cyanophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-1-ethyl-5-methoxy-6-oxopyrimidine-4-carboxylate (CID 166100123) is ethyl 2-[1-(2-cyanophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-1-ethyl-5-methoxy-6-oxopyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2-[1-(2-cyanophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-1-ethyl-5-methoxy-6-oxopyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2-[1-(2-cyanophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-1-ethyl-5-methoxy-6-oxopyrimidine-4-carboxylate is CCOC(=O)c1nc(C(C)C(c2cnn(C)c2)c2ccccc2C#N)n(CC)c(=O)c1OC.
What is the InChIKey of ethyl 2-[1-(2-cyanophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-1-ethyl-5-methoxy-6-oxopyrimidine-4-carboxylate?
The InChIKey is BSMGPIUZSWLPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4/c1-6-29-22(27-20(24(31)33-7-2)21(32-5)23(29)30)15(3)19(17-13-26-28(4)14-17)18-11-9-8-10-16(18)12-25/h8-11,13-15,19H,6-7H2,1-5H3.
What are the key properties of ethyl 2-[1-(2-cyanophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-1-ethyl-5-methoxy-6-oxopyrimidine-4-carboxylate?
ethyl 2-[1-(2-cyanophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-1-ethyl-5-methoxy-6-oxopyrimidine-4-carboxylate has a molecular weight of 449.51 g/mol, XLogP of 2.99, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(2-cyanophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-1-ethyl-5-methoxy-6-oxopyrimidine-4-carboxylate is sourced from PubChem (CID 166100123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).