ethyl 4-[[4-(2,6-dimethylmorpholin-4-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]benzoate

C29H33N5O4 — CID 42666106

IUPACethyl 4-[[4-(2,6-dimethylmorpholin-4-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCc3nc(-c4ccccc4)nc(N4CC(C)OC(C)C4)c3C2)cc1
InChIInChI=1S/C29H33N5O4/c1-4-37-28(35)22-10-12-23(13-11-22)30-29(36)33-15-14-25-24(18-33)27(34-16-19(2)38-20(3)17-34)32-26(31-25)21-8-6-5-7-9-21/h5-13,19-20H,4,14-18H2,1-3H3,(H,30,36)
InChIKeyKVHOYBLIVULEPR-UHFFFAOYSA-N
MW515.61 g/mol
LogP4.52
Rot. Bonds5

About ethyl 4-[[4-(2,6-dimethylmorpholin-4-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]benzoate

ethyl 4-[[4-(2,6-dimethylmorpholin-4-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]benzoate (PubChem CID 42666106) has the molecular formula C29H33N5O4 and a molecular weight of 515.61 g/mol. Its IUPAC name is ethyl 4-[[4-(2,6-dimethylmorpholin-4-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(2,6-dimethylmorpholin-4-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]benzoate
PubChem CID42666106
Molecular FormulaC29H33N5O4
Molecular Weight515.61 g/mol
Exact Mass515.25
IUPAC Nameethyl 4-[[4-(2,6-dimethylmorpholin-4-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCc3nc(-c4ccccc4)nc(N4CC(C)OC(C)C4)c3C2)cc1
InChIInChI=1S/C29H33N5O4/c1-4-37-28(35)22-10-12-23(13-11-22)30-29(36)33-15-14-25-24(18-33)27(34-16-19(2)38-20(3)17-34)32-26(31-25)21-8-6-5-7-9-21/h5-13,19-20H,4,14-18H2,1-3H3,(H,30,36)
InChIKeyKVHOYBLIVULEPR-UHFFFAOYSA-N
XLogP4.52
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(2,6-dimethylmorpholin-4-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-(2,6-dimethylmorpholin-4-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]benzoate (CID 42666106) is ethyl 4-[[4-(2,6-dimethylmorpholin-4-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-(2,6-dimethylmorpholin-4-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-(2,6-dimethylmorpholin-4-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)N2CCc3nc(-c4ccccc4)nc(N4CC(C)OC(C)C4)c3C2)cc1.
What is the InChIKey of ethyl 4-[[4-(2,6-dimethylmorpholin-4-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]benzoate?
The InChIKey is KVHOYBLIVULEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O4/c1-4-37-28(35)22-10-12-23(13-11-22)30-29(36)33-15-14-25-24(18-33)27(34-16-19(2)38-20(3)17-34)32-26(31-25)21-8-6-5-7-9-21/h5-13,19-20H,4,14-18H2,1-3H3,(H,30,36).
What are the key properties of ethyl 4-[[4-(2,6-dimethylmorpholin-4-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]benzoate?
ethyl 4-[[4-(2,6-dimethylmorpholin-4-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]benzoate has a molecular weight of 515.61 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(2,6-dimethylmorpholin-4-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]benzoate is sourced from PubChem (CID 42666106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).