methyl 9-(benzhydrylideneamino)-3-butoxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate

C31H32N4O5 — CID 88561567

IUPACmethyl 9-(benzhydrylideneamino)-3-butoxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate
SMILESCCCCOc1c(C(=O)OC)nc2c(N=C(c3ccccc3)c3ccccc3)cc(N3CCOCC3)cn2c1=O
InChIInChI=1S/C31H32N4O5/c1-3-4-17-40-28-27(31(37)38-2)33-29-25(20-24(21-35(29)30(28)36)34-15-18-39-19-16-34)32-26(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-14,20-21H,3-4,15-19H2,1-2H3
InChIKeyCJPLHUWCNFOLLF-UHFFFAOYSA-N
MW540.62 g/mol
LogP4.67
Rot. Bonds9

About methyl 9-(benzhydrylideneamino)-3-butoxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate

methyl 9-(benzhydrylideneamino)-3-butoxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate (PubChem CID 88561567) has the molecular formula C31H32N4O5 and a molecular weight of 540.62 g/mol. Its IUPAC name is methyl 9-(benzhydrylideneamino)-3-butoxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 9-(benzhydrylideneamino)-3-butoxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate
PubChem CID88561567
Molecular FormulaC31H32N4O5
Molecular Weight540.62 g/mol
Exact Mass540.24
IUPAC Namemethyl 9-(benzhydrylideneamino)-3-butoxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate
SMILESCCCCOc1c(C(=O)OC)nc2c(N=C(c3ccccc3)c3ccccc3)cc(N3CCOCC3)cn2c1=O
InChIInChI=1S/C31H32N4O5/c1-3-4-17-40-28-27(31(37)38-2)33-29-25(20-24(21-35(29)30(28)36)34-15-18-39-19-16-34)32-26(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-14,20-21H,3-4,15-19H2,1-2H3
InChIKeyCJPLHUWCNFOLLF-UHFFFAOYSA-N
XLogP4.67
TPSA94.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl 9-(benzhydrylideneamino)-3-butoxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 7-morpholin-4-yl-4-oxo-9-(2-oxo-1,3-oxazolidin-3-yl)-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxylate
CID 58148020
methyl 7-morpholin-4-yl-4-oxo-9-(2-oxopiperazin-1-yl)-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxylate
CID 66669151
7-morpholin-4-yl-4-oxo-9-(2-oxo-1,3-oxazolidin-3-yl)-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxylic acid
CID 71029082
methyl 3-butoxy-9-(3-methyl-2-oxoimidazolidin-1-yl)-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboximidothioate
CID 88975893
3-butoxy-N-[3-(4-fluorophenyl)-2-oxopropyl]-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide
CID 70794623
methyl 9-[[2-(dimethylamino)-2-oxoacetyl]amino]-3-hydroxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate
CID 66668475
9-bromo-N-[3-(4-fluorophenyl)-2-oxopropyl]-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide
CID 66953351
2-butoxy-5-morpholin-4-ylbenzoic acid
CID 70668670
3-[(E)-C-[4-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)-2-pyridinyl]carbonohydrazonoyl]benzoic acid
CID 87105215
methyl 3-benzyl-2-morpholin-4-yl-4-oxoquinazoline-7-carboxylate
CID 50840851
methyl 2-morpholin-4-yl-4-oxo-3-phenylquinazoline-7-carboxylate
CID 22425302
methyl 3-chloro-6-morpholin-4-ylpyridine-2-carboxylate
CID 134159276

Frequently Asked Questions

What is the IUPAC name of methyl 9-(benzhydrylideneamino)-3-butoxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate?
The IUPAC name of methyl 9-(benzhydrylideneamino)-3-butoxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate (CID 88561567) is methyl 9-(benzhydrylideneamino)-3-butoxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 9-(benzhydrylideneamino)-3-butoxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 9-(benzhydrylideneamino)-3-butoxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate is CCCCOc1c(C(=O)OC)nc2c(N=C(c3ccccc3)c3ccccc3)cc(N3CCOCC3)cn2c1=O.
What is the InChIKey of methyl 9-(benzhydrylideneamino)-3-butoxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate?
The InChIKey is CJPLHUWCNFOLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O5/c1-3-4-17-40-28-27(31(37)38-2)33-29-25(20-24(21-35(29)30(28)36)34-15-18-39-19-16-34)32-26(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-14,20-21H,3-4,15-19H2,1-2H3.
What are the key properties of methyl 9-(benzhydrylideneamino)-3-butoxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate?
methyl 9-(benzhydrylideneamino)-3-butoxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate has a molecular weight of 540.62 g/mol, XLogP of 4.67, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-(benzhydrylideneamino)-3-butoxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 88561567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).