ethyl 4-(benzylamino)-8-hydroxy-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-(benzylamino)-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate

C41H38N8O8 — CID 158099982

IUPACethyl 4-(benzylamino)-8-hydroxy-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-(benzylamino)-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cc2c(NCc3ccccc3)ncnc2n(O)c1=O.CCOC(=O)c1cc2c(NCc3ccccc3)ncnc2n(OCc2ccccc2)c1=O
InChIInChI=1S/C24H22N4O4.C17H16N4O4/c1-2-31-24(30)20-13-19-21(25-14-17-9-5-3-6-10-17)26-16-27-22(19)28(23(20)29)32-15-18-11-7-4-8-12-18;1-2-25-17(23)13-8-12-14(18-9-11-6-4-3-5-7-11)19-10-20-15(12)21(24)16(13)22/h3-13,16H,2,14-15H2,1H3,(H,25,26,27);3-8,10,24H,2,9H2,1H3,(H,18,19,20)
InChIKeyFPDDCAFIJADYHW-UHFFFAOYSA-N
MW770.80 g/mol
LogP5.03
Rot. Bonds13

About ethyl 4-(benzylamino)-8-hydroxy-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-(benzylamino)-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate

ethyl 4-(benzylamino)-8-hydroxy-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-(benzylamino)-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 158099982) has the molecular formula C41H38N8O8 and a molecular weight of 770.80 g/mol. Its IUPAC name is ethyl 4-(benzylamino)-8-hydroxy-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-(benzylamino)-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-(benzylamino)-8-hydroxy-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-(benzylamino)-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID158099982
Molecular FormulaC41H38N8O8
Molecular Weight770.80 g/mol
Exact Mass770.28
IUPAC Nameethyl 4-(benzylamino)-8-hydroxy-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-(benzylamino)-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cc2c(NCc3ccccc3)ncnc2n(O)c1=O.CCOC(=O)c1cc2c(NCc3ccccc3)ncnc2n(OCc2ccccc2)c1=O
InChIInChI=1S/C24H22N4O4.C17H16N4O4/c1-2-31-24(30)20-13-19-21(25-14-17-9-5-3-6-10-17)26-16-27-22(19)28(23(20)29)32-15-18-11-7-4-8-12-18;1-2-25-17(23)13-8-12-14(18-9-11-6-4-3-5-7-11)19-10-20-15(12)21(24)16(13)22/h3-13,16H,2,14-15H2,1H3,(H,25,26,27);3-8,10,24H,2,9H2,1H3,(H,18,19,20)
InChIKeyFPDDCAFIJADYHW-UHFFFAOYSA-N
XLogP5.03
TPSA201.68 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500770.80
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

Analyze ethyl 4-(benzylamino)-8-hydroxy-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-(benzylamino)-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-(benzylamino)-7-oxo-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate
CID 140663990
ethyl 5-[(4-chlorophenyl)methylamino]-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate
CID 123252740
ethyl 2-[6-(benzylamino)purin-9-yl]acetate
CID 172815770
ethyl 2-amino-5-[(4-methoxyphenyl)methylamino]-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate
CID 140663998
ethyl 5-[[6-(diethylamino)-3-pyridinyl]methylamino]-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate
CID 123210340
butane-2,3-diamine;2,3-dimethyl-7-phenylmethoxy-1,2,3,4-tetrahydro-[1,4]diazepino[6,5-c][1,8]naphthyridine-5,6-dione;ethyl 4-hydroxy-2-oxo-1-phenylmethoxy-1,8-naphthyridine-3-carboxylate;7-hydroxy-2,3-dimethyl-1,2,3,4-tetrahydro-[1,4]diazepino[6,5-c][1,8]naphthyridine-5,6-dione
CID 158089726
ethyl 7-oxo-4-phenyl-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate
CID 123461348
ethyl 2-(benzylamino)-4-methylpyrimidine-5-carboxylate
CID 667203
diethyl 3,6-bis(benzylamino)pyrazine-2,5-dicarboxylate
CID 15404215
5-anilino-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one;ethyl 5-anilino-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate
CID 158308776
ethyl 2-oxo-1-phenylmethoxy-4-(trifluoromethylsulfonyloxy)-1,8-naphthyridine-3-carboxylate
CID 86639640
ethyl 4-(benzylamino)-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
CID 20924930

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(benzylamino)-8-hydroxy-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-(benzylamino)-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-(benzylamino)-8-hydroxy-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-(benzylamino)-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate (CID 158099982) is ethyl 4-(benzylamino)-8-hydroxy-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-(benzylamino)-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-(benzylamino)-8-hydroxy-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-(benzylamino)-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-(benzylamino)-8-hydroxy-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-(benzylamino)-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1cc2c(NCc3ccccc3)ncnc2n(O)c1=O.CCOC(=O)c1cc2c(NCc3ccccc3)ncnc2n(OCc2ccccc2)c1=O.
What is the InChIKey of ethyl 4-(benzylamino)-8-hydroxy-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-(benzylamino)-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is FPDDCAFIJADYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4.C17H16N4O4/c1-2-31-24(30)20-13-19-21(25-14-17-9-5-3-6-10-17)26-16-27-22(19)28(23(20)29)32-15-18-11-7-4-8-12-18;1-2-25-17(23)13-8-12-14(18-9-11-6-4-3-5-7-11)19-10-20-15(12)21(24)16(13)22/h3-13,16H,2,14-15H2,1H3,(H,25,26,27);3-8,10,24H,2,9H2,1H3,(H,18,19,20).
What are the key properties of ethyl 4-(benzylamino)-8-hydroxy-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-(benzylamino)-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-(benzylamino)-8-hydroxy-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-(benzylamino)-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 770.80 g/mol, XLogP of 5.03, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(benzylamino)-8-hydroxy-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-(benzylamino)-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 158099982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).