ethyl 4-(1-fluoro-2-methoxy-2-oxoethyl)-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-phenylmethoxypyrimidine-5-carboxylate

C24H30FN3O6 — CID 166534175

IUPACethyl 4-(1-fluoro-2-methoxy-2-oxoethyl)-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-phenylmethoxypyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(OCc2ccccc2)nc(O[C@@H](C)[C@@H]2CCCN2C)nc1C(F)C(=O)OC
InChIInChI=1S/C24H30FN3O6/c1-5-32-22(29)18-20(19(25)23(30)31-4)26-24(34-15(2)17-12-9-13-28(17)3)27-21(18)33-14-16-10-7-6-8-11-16/h6-8,10-11,15,17,19H,5,9,12-14H2,1-4H3/t15-,17-,19?/m0/s1
InChIKeyNZSRTCJNTVBFBK-GHFFVFNYSA-N
MW475.52 g/mol
LogP3.28
Rot. Bonds10

About ethyl 4-(1-fluoro-2-methoxy-2-oxoethyl)-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-phenylmethoxypyrimidine-5-carboxylate

ethyl 4-(1-fluoro-2-methoxy-2-oxoethyl)-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-phenylmethoxypyrimidine-5-carboxylate (PubChem CID 166534175) has the molecular formula C24H30FN3O6 and a molecular weight of 475.52 g/mol. Its IUPAC name is ethyl 4-(1-fluoro-2-methoxy-2-oxoethyl)-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-phenylmethoxypyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1-fluoro-2-methoxy-2-oxoethyl)-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-phenylmethoxypyrimidine-5-carboxylate
PubChem CID166534175
Molecular FormulaC24H30FN3O6
Molecular Weight475.52 g/mol
Exact Mass475.21
IUPAC Nameethyl 4-(1-fluoro-2-methoxy-2-oxoethyl)-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-phenylmethoxypyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(OCc2ccccc2)nc(O[C@@H](C)[C@@H]2CCCN2C)nc1C(F)C(=O)OC
InChIInChI=1S/C24H30FN3O6/c1-5-32-22(29)18-20(19(25)23(30)31-4)26-24(34-15(2)17-12-9-13-28(17)3)27-21(18)33-14-16-10-7-6-8-11-16/h6-8,10-11,15,17,19H,5,9,12-14H2,1-4H3/t15-,17-,19?/m0/s1
InChIKeyNZSRTCJNTVBFBK-GHFFVFNYSA-N
XLogP3.28
TPSA100.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-fluoro-2-methoxy-2-oxoethyl)-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-phenylmethoxypyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(1-fluoro-2-methoxy-2-oxoethyl)-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-phenylmethoxypyrimidine-5-carboxylate (CID 166534175) is ethyl 4-(1-fluoro-2-methoxy-2-oxoethyl)-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-phenylmethoxypyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(1-fluoro-2-methoxy-2-oxoethyl)-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-phenylmethoxypyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(1-fluoro-2-methoxy-2-oxoethyl)-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-phenylmethoxypyrimidine-5-carboxylate is CCOC(=O)c1c(OCc2ccccc2)nc(O[C@@H](C)[C@@H]2CCCN2C)nc1C(F)C(=O)OC.
What is the InChIKey of ethyl 4-(1-fluoro-2-methoxy-2-oxoethyl)-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-phenylmethoxypyrimidine-5-carboxylate?
The InChIKey is NZSRTCJNTVBFBK-GHFFVFNYSA-N. The full InChI is InChI=1S/C24H30FN3O6/c1-5-32-22(29)18-20(19(25)23(30)31-4)26-24(34-15(2)17-12-9-13-28(17)3)27-21(18)33-14-16-10-7-6-8-11-16/h6-8,10-11,15,17,19H,5,9,12-14H2,1-4H3/t15-,17-,19?/m0/s1.
What are the key properties of ethyl 4-(1-fluoro-2-methoxy-2-oxoethyl)-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-phenylmethoxypyrimidine-5-carboxylate?
ethyl 4-(1-fluoro-2-methoxy-2-oxoethyl)-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-phenylmethoxypyrimidine-5-carboxylate has a molecular weight of 475.52 g/mol, XLogP of 3.28, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-fluoro-2-methoxy-2-oxoethyl)-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-phenylmethoxypyrimidine-5-carboxylate is sourced from PubChem (CID 166534175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).