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

C44H35ClN8O9 — CID 158290221

IUPAC4-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
SMILESCCOC(=O)c1c(O)c2c(Cl)ncnc2n(OCc2ccccc2)c1=O.O=C(Nc1ccccc1)c1c(O)c2c(Nc3ccccc3)ncnc2n(OCc2ccccc2)c1=O
InChIInChI=1S/C27H21N5O4.C17H14ClN3O5/c33-23-21-24(30-19-12-6-2-7-13-19)28-17-29-25(21)32(36-16-18-10-4-1-5-11-18)27(35)22(23)26(34)31-20-14-8-3-9-15-20;1-2-25-17(24)12-13(22)11-14(18)19-9-20-15(11)21(16(12)23)26-8-10-6-4-3-5-7-10/h1-15,17,33H,16H2,(H,31,34)(H,28,29,30);3-7,9,22H,2,8H2,1H3
InChIKeyGLGIRAVGVBXGRK-UHFFFAOYSA-N
MW855.26 g/mol
LogP6.08
Rot. Bonds12

About 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

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 (PubChem CID 158290221) has the molecular formula C44H35ClN8O9 and a molecular weight of 855.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID158290221
Molecular FormulaC44H35ClN8O9
Molecular Weight855.26 g/mol
Exact Mass854.22
IUPAC Name4-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
SMILESCCOC(=O)c1c(O)c2c(Cl)ncnc2n(OCc2ccccc2)c1=O.O=C(Nc1ccccc1)c1c(O)c2c(Nc3ccccc3)ncnc2n(OCc2ccccc2)c1=O
InChIInChI=1S/C27H21N5O4.C17H14ClN3O5/c33-23-21-24(30-19-12-6-2-7-13-19)28-17-29-25(21)32(36-16-18-10-4-1-5-11-18)27(35)22(23)26(34)31-20-14-8-3-9-15-20;1-2-25-17(24)12-13(22)11-14(18)19-9-20-15(11)21(16(12)23)26-8-10-6-4-3-5-7-10/h1-15,17,33H,16H2,(H,31,34)(H,28,29,30);3-7,9,22H,2,8H2,1H3
InChIKeyGLGIRAVGVBXGRK-UHFFFAOYSA-N
XLogP6.08
TPSA221.91 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.26
LogP ≤ 56.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1c(O)c2c(Cl)ncnc2n(OCc2ccccc2)c1=O.O=C(Nc1ccccc1)c1c(O)c2c(Nc3ccccc3)ncnc2n(OCc2ccccc2)c1=O.
What is the InChIKey of 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?
The InChIKey is GLGIRAVGVBXGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O4.C17H14ClN3O5/c33-23-21-24(30-19-12-6-2-7-13-19)28-17-29-25(21)32(36-16-18-10-4-1-5-11-18)27(35)22(23)26(34)31-20-14-8-3-9-15-20;1-2-25-17(24)12-13(22)11-14(18)19-9-20-15(11)21(16(12)23)26-8-10-6-4-3-5-7-10/h1-15,17,33H,16H2,(H,31,34)(H,28,29,30);3-7,9,22H,2,8H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 855.26 g/mol, XLogP of 6.08, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158290221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).