methyl (3R)-3-(7-chloro-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(furan-2-yl)propanoate

C16H13ClN2O5 — CID 136699483

IUPACmethyl (3R)-3-(7-chloro-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(furan-2-yl)propanoate
SMILESCOC(=O)C[C@@H](c1ccco1)c1c(O)nc2ccc(Cl)cn2c1=O
InChIInChI=1S/C16H13ClN2O5/c1-23-13(20)7-10(11-3-2-6-24-11)14-15(21)18-12-5-4-9(17)8-19(12)16(14)22/h2-6,8,10,21H,7H2,1H3/t10-/m0/s1
InChIKeyNNGBVUDYGLFNRL-JTQLQIEISA-N
MW348.74 g/mol
LogP2.34
Rot. Bonds4

About methyl (3R)-3-(7-chloro-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(furan-2-yl)propanoate

methyl (3R)-3-(7-chloro-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(furan-2-yl)propanoate (PubChem CID 136699483) has the molecular formula C16H13ClN2O5 and a molecular weight of 348.74 g/mol. Its IUPAC name is methyl (3R)-3-(7-chloro-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(furan-2-yl)propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(7-chloro-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(furan-2-yl)propanoate
PubChem CID136699483
Molecular FormulaC16H13ClN2O5
Molecular Weight348.74 g/mol
Exact Mass348.05
IUPAC Namemethyl (3R)-3-(7-chloro-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(furan-2-yl)propanoate
SMILESCOC(=O)C[C@@H](c1ccco1)c1c(O)nc2ccc(Cl)cn2c1=O
InChIInChI=1S/C16H13ClN2O5/c1-23-13(20)7-10(11-3-2-6-24-11)14-15(21)18-12-5-4-9(17)8-19(12)16(14)22/h2-6,8,10,21H,7H2,1H3/t10-/m0/s1
InChIKeyNNGBVUDYGLFNRL-JTQLQIEISA-N
XLogP2.34
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.74
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (3S)-3-(4-chlorophenyl)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate
CID 136676684
methyl 3-[2-hydroxy-4-oxo-7-(trifluoromethyl)pyrido[1,2-a]pyrimidin-3-yl]-3-(4-methoxyphenyl)propanoate
CID 135636591
methyl (3R)-3-(2-fluorophenyl)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate
CID 136676762
methyl 7-chloro-3-hydroxy-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate
CID 58101028
methyl (3S)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate
CID 136676501
methyl (3R)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate
CID 136676500
methyl 3-(furan-2-yl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate
CID 71827062
methyl (3S)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]propanoate
CID 136676505
methyl 3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)propanoate
CID 135639646
methyl 3-cyclohexyl-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate
CID 135636542
methyl (3R)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(furan-2-yl)propanoate
CID 97266311
methyl (3S)-3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(furan-2-yl)propanoate
CID 97266310

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(7-chloro-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(furan-2-yl)propanoate?
The IUPAC name of methyl (3R)-3-(7-chloro-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(furan-2-yl)propanoate (CID 136699483) is methyl (3R)-3-(7-chloro-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(furan-2-yl)propanoate.
What is the SMILES notation for methyl (3R)-3-(7-chloro-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(furan-2-yl)propanoate?
The canonical SMILES for methyl (3R)-3-(7-chloro-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(furan-2-yl)propanoate is COC(=O)C[C@@H](c1ccco1)c1c(O)nc2ccc(Cl)cn2c1=O.
What is the InChIKey of methyl (3R)-3-(7-chloro-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(furan-2-yl)propanoate?
The InChIKey is NNGBVUDYGLFNRL-JTQLQIEISA-N. The full InChI is InChI=1S/C16H13ClN2O5/c1-23-13(20)7-10(11-3-2-6-24-11)14-15(21)18-12-5-4-9(17)8-19(12)16(14)22/h2-6,8,10,21H,7H2,1H3/t10-/m0/s1.
What are the key properties of methyl (3R)-3-(7-chloro-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(furan-2-yl)propanoate?
methyl (3R)-3-(7-chloro-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(furan-2-yl)propanoate has a molecular weight of 348.74 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(7-chloro-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(furan-2-yl)propanoate is sourced from PubChem (CID 136699483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).