ethyl 3-[4-[(2R)-butan-2-yl]-2-(4-chlorophenyl)-6-oxo-1H-pyrimidin-5-yl]propanoate

C19H23ClN2O3 — CID 145024859

IUPACethyl 3-[4-[(2R)-butan-2-yl]-2-(4-chlorophenyl)-6-oxo-1H-pyrimidin-5-yl]propanoate
SMILESCCOC(=O)CCc1c([C@H](C)CC)nc(-c2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C19H23ClN2O3/c1-4-12(3)17-15(10-11-16(23)25-5-2)19(24)22-18(21-17)13-6-8-14(20)9-7-13/h6-9,12H,4-5,10-11H2,1-3H3,(H,21,22,24)/t12-/m1/s1
InChIKeyOJNTWFPBFHQHQU-GFCCVEGCSA-N
MW362.86 g/mol
LogP4.10
Rot. Bonds7

About ethyl 3-[4-[(2R)-butan-2-yl]-2-(4-chlorophenyl)-6-oxo-1H-pyrimidin-5-yl]propanoate

ethyl 3-[4-[(2R)-butan-2-yl]-2-(4-chlorophenyl)-6-oxo-1H-pyrimidin-5-yl]propanoate (PubChem CID 145024859) has the molecular formula C19H23ClN2O3 and a molecular weight of 362.86 g/mol. Its IUPAC name is ethyl 3-[4-[(2R)-butan-2-yl]-2-(4-chlorophenyl)-6-oxo-1H-pyrimidin-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[(2R)-butan-2-yl]-2-(4-chlorophenyl)-6-oxo-1H-pyrimidin-5-yl]propanoate
PubChem CID145024859
Molecular FormulaC19H23ClN2O3
Molecular Weight362.86 g/mol
Exact Mass362.14
IUPAC Nameethyl 3-[4-[(2R)-butan-2-yl]-2-(4-chlorophenyl)-6-oxo-1H-pyrimidin-5-yl]propanoate
SMILESCCOC(=O)CCc1c([C@H](C)CC)nc(-c2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C19H23ClN2O3/c1-4-12(3)17-15(10-11-16(23)25-5-2)19(24)22-18(21-17)13-6-8-14(20)9-7-13/h6-9,12H,4-5,10-11H2,1-3H3,(H,21,22,24)/t12-/m1/s1
InChIKeyOJNTWFPBFHQHQU-GFCCVEGCSA-N
XLogP4.10
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[(2R)-butan-2-yl]-2-(4-chlorophenyl)-6-oxo-1H-pyrimidin-5-yl]propanoate?
The IUPAC name of ethyl 3-[4-[(2R)-butan-2-yl]-2-(4-chlorophenyl)-6-oxo-1H-pyrimidin-5-yl]propanoate (CID 145024859) is ethyl 3-[4-[(2R)-butan-2-yl]-2-(4-chlorophenyl)-6-oxo-1H-pyrimidin-5-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-[(2R)-butan-2-yl]-2-(4-chlorophenyl)-6-oxo-1H-pyrimidin-5-yl]propanoate?
The canonical SMILES for ethyl 3-[4-[(2R)-butan-2-yl]-2-(4-chlorophenyl)-6-oxo-1H-pyrimidin-5-yl]propanoate is CCOC(=O)CCc1c([C@H](C)CC)nc(-c2ccc(Cl)cc2)[nH]c1=O.
What is the InChIKey of ethyl 3-[4-[(2R)-butan-2-yl]-2-(4-chlorophenyl)-6-oxo-1H-pyrimidin-5-yl]propanoate?
The InChIKey is OJNTWFPBFHQHQU-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H23ClN2O3/c1-4-12(3)17-15(10-11-16(23)25-5-2)19(24)22-18(21-17)13-6-8-14(20)9-7-13/h6-9,12H,4-5,10-11H2,1-3H3,(H,21,22,24)/t12-/m1/s1.
What are the key properties of ethyl 3-[4-[(2R)-butan-2-yl]-2-(4-chlorophenyl)-6-oxo-1H-pyrimidin-5-yl]propanoate?
ethyl 3-[4-[(2R)-butan-2-yl]-2-(4-chlorophenyl)-6-oxo-1H-pyrimidin-5-yl]propanoate has a molecular weight of 362.86 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[(2R)-butan-2-yl]-2-(4-chlorophenyl)-6-oxo-1H-pyrimidin-5-yl]propanoate is sourced from PubChem (CID 145024859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).