ethyl 4-chloro-6-phenylpyrimidine-5-carboxylate;ethyl 6-oxo-4-phenyl-1H-pyrimidine-5-carboxylate;5-hydroxy-6-methyl-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one

C47H40ClN7O8 — CID 161461980

IUPACethyl 4-chloro-6-phenylpyrimidine-5-carboxylate;ethyl 6-oxo-4-phenyl-1H-pyrimidine-5-carboxylate;5-hydroxy-6-methyl-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one
SMILESCCOC(=O)c1c(-c2ccccc2)nc[nH]c1=O.CCOC(=O)c1c(Cl)ncnc1-c1ccccc1.Cc1c(O)c2c(-c3ccccc3)ncnc2n(OCc2ccccc2)c1=O
InChIInChI=1S/C21H17N3O3.C13H11ClN2O2.C13H12N2O3/c1-14-19(25)17-18(16-10-6-3-7-11-16)22-13-23-20(17)24(21(14)26)27-12-15-8-4-2-5-9-15;1-2-18-13(17)10-11(15-8-16-12(10)14)9-6-4-3-5-7-9;1-2-18-13(17)10-11(14-8-15-12(10)16)9-6-4-3-5-7-9/h2-11,13,25H,12H2,1H3;3-8H,2H2,1H3;3-8H,2H2,1H3,(H,14,15,16)
InChIKeyWBXYZXGSTZKDIA-UHFFFAOYSA-N
MW866.33 g/mol
LogP7.69
Rot. Bonds10

About ethyl 4-chloro-6-phenylpyrimidine-5-carboxylate;ethyl 6-oxo-4-phenyl-1H-pyrimidine-5-carboxylate;5-hydroxy-6-methyl-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one

ethyl 4-chloro-6-phenylpyrimidine-5-carboxylate;ethyl 6-oxo-4-phenyl-1H-pyrimidine-5-carboxylate;5-hydroxy-6-methyl-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one (PubChem CID 161461980) has the molecular formula C47H40ClN7O8 and a molecular weight of 866.33 g/mol. Its IUPAC name is ethyl 4-chloro-6-phenylpyrimidine-5-carboxylate;ethyl 6-oxo-4-phenyl-1H-pyrimidine-5-carboxylate;5-hydroxy-6-methyl-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Nameethyl 4-chloro-6-phenylpyrimidine-5-carboxylate;ethyl 6-oxo-4-phenyl-1H-pyrimidine-5-carboxylate;5-hydroxy-6-methyl-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one
PubChem CID161461980
Molecular FormulaC47H40ClN7O8
Molecular Weight866.33 g/mol
Exact Mass865.26
IUPAC Nameethyl 4-chloro-6-phenylpyrimidine-5-carboxylate;ethyl 6-oxo-4-phenyl-1H-pyrimidine-5-carboxylate;5-hydroxy-6-methyl-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one
SMILESCCOC(=O)c1c(-c2ccccc2)nc[nH]c1=O.CCOC(=O)c1c(Cl)ncnc1-c1ccccc1.Cc1c(O)c2c(-c3ccccc3)ncnc2n(OCc2ccccc2)c1=O
InChIInChI=1S/C21H17N3O3.C13H11ClN2O2.C13H12N2O3/c1-14-19(25)17-18(16-10-6-3-7-11-16)22-13-23-20(17)24(21(14)26)27-12-15-8-4-2-5-9-15;1-2-18-13(17)10-11(15-8-16-12(10)14)9-6-4-3-5-7-9;1-2-18-13(17)10-11(14-8-15-12(10)16)9-6-4-3-5-7-9/h2-11,13,25H,12H2,1H3;3-8H,2H2,1H3;3-8H,2H2,1H3,(H,14,15,16)
InChIKeyWBXYZXGSTZKDIA-UHFFFAOYSA-N
XLogP7.69
TPSA201.37 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.33
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze ethyl 4-chloro-6-phenylpyrimidine-5-carboxylate;ethyl 6-oxo-4-phenyl-1H-pyrimidine-5-carboxylate;5-hydroxy-6-methyl-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one with MolForge

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Related Compounds

Ethyl 5-(benzylamino)-7-oxo-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate
CID 140663990
1,4-dihydroxy-6-methyl-3-phenyl-1,8-naphthyridin-2-one;ethyl 2-chloro-5-methylpyridine-3-carboxylate;ethyl 5-methyl-2-[(2-phenylacetyl)-phenylmethoxyamino]pyridine-3-carboxylate;ethyl 2-oxo-5-(trioxidanylsulfanyl)-1H-pyridine-3-carboxylate
CID 157287192
Ethyl 4-chloro-5-hydroxy-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;5-hydroxy-4-(2-phenylethylamino)-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one
CID 157363923
Ethyl 4-chloro-6-[(3-ethoxy-3-oxopropanoyl)-phenylmethoxyamino]pyrimidine-5-carboxylate;ethyl 4-chloro-5-hydroxy-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-chloro-6-(phenylmethoxyamino)pyrimidine-5-carboxylate
CID 157541013
5-(Benzylamino)-4-methyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one;ethyl 5-(benzylamino)-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate
CID 157744400
Ethyl 5-hydroxy-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;5-hydroxy-4-methyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one
CID 157890507
Ethyl 4-[(3-ethoxy-3-oxopropanoyl)-phenylmethoxyamino]-6-phenylpyrimidine-5-carboxylate;ethyl 5-hydroxy-7-oxo-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-phenyl-6-(phenylmethoxyamino)pyrimidine-5-carboxylate
CID 157926936
N-benzyl-4-(benzylamino)-5-hydroxy-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxamide;ethyl 4-chloro-5-hydroxy-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate
CID 157961194
4-Anilino-5-hydroxy-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one;ethyl 4-anilino-5-hydroxy-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-chloro-5-hydroxy-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate
CID 158185647
ethyl 4-chloro-6-phenylpyrimidine-5-carboxylate;ethyl 6-oxo-4-phenyl-1H-pyrimidine-5-carboxylate;ethyl 4-phenyl-6-(phenylmethoxyamino)pyrimidine-5-carboxylate
CID 158204653
4-anilino-5-hydroxy-7-oxo-N-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxamide;ethyl 4-chloro-5-hydroxy-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate
CID 158290221
Ethyl 4-benzyl-6-[(3-ethoxy-3-oxopropanoyl)-phenylmethoxyamino]pyrimidine-5-carboxylate;ethyl 4-benzyl-5-hydroxy-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-benzyl-6-(phenylmethoxyamino)pyrimidine-5-carboxylate
CID 158481240

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-6-phenylpyrimidine-5-carboxylate;ethyl 6-oxo-4-phenyl-1H-pyrimidine-5-carboxylate;5-hydroxy-6-methyl-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of ethyl 4-chloro-6-phenylpyrimidine-5-carboxylate;ethyl 6-oxo-4-phenyl-1H-pyrimidine-5-carboxylate;5-hydroxy-6-methyl-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one (CID 161461980) is ethyl 4-chloro-6-phenylpyrimidine-5-carboxylate;ethyl 6-oxo-4-phenyl-1H-pyrimidine-5-carboxylate;5-hydroxy-6-methyl-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for ethyl 4-chloro-6-phenylpyrimidine-5-carboxylate;ethyl 6-oxo-4-phenyl-1H-pyrimidine-5-carboxylate;5-hydroxy-6-methyl-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for ethyl 4-chloro-6-phenylpyrimidine-5-carboxylate;ethyl 6-oxo-4-phenyl-1H-pyrimidine-5-carboxylate;5-hydroxy-6-methyl-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one is CCOC(=O)c1c(-c2ccccc2)nc[nH]c1=O.CCOC(=O)c1c(Cl)ncnc1-c1ccccc1.Cc1c(O)c2c(-c3ccccc3)ncnc2n(OCc2ccccc2)c1=O.
What is the InChIKey of ethyl 4-chloro-6-phenylpyrimidine-5-carboxylate;ethyl 6-oxo-4-phenyl-1H-pyrimidine-5-carboxylate;5-hydroxy-6-methyl-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one?
The InChIKey is WBXYZXGSTZKDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3.C13H11ClN2O2.C13H12N2O3/c1-14-19(25)17-18(16-10-6-3-7-11-16)22-13-23-20(17)24(21(14)26)27-12-15-8-4-2-5-9-15;1-2-18-13(17)10-11(15-8-16-12(10)14)9-6-4-3-5-7-9;1-2-18-13(17)10-11(14-8-15-12(10)16)9-6-4-3-5-7-9/h2-11,13,25H,12H2,1H3;3-8H,2H2,1H3;3-8H,2H2,1H3,(H,14,15,16).
What are the key properties of ethyl 4-chloro-6-phenylpyrimidine-5-carboxylate;ethyl 6-oxo-4-phenyl-1H-pyrimidine-5-carboxylate;5-hydroxy-6-methyl-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one?
ethyl 4-chloro-6-phenylpyrimidine-5-carboxylate;ethyl 6-oxo-4-phenyl-1H-pyrimidine-5-carboxylate;5-hydroxy-6-methyl-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one has a molecular weight of 866.33 g/mol, XLogP of 7.69, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-6-phenylpyrimidine-5-carboxylate;ethyl 6-oxo-4-phenyl-1H-pyrimidine-5-carboxylate;5-hydroxy-6-methyl-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 161461980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).