butyl 4-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)amino]benzoate

C25H28N4O3 — CID 136779116

IUPACbutyl 4-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(Nc2nc3c(c(=O)[nH]2)CN(Cc2ccccc2)CC3)cc1
InChIInChI=1S/C25H28N4O3/c1-2-3-15-32-24(31)19-9-11-20(12-10-19)26-25-27-22-13-14-29(17-21(22)23(30)28-25)16-18-7-5-4-6-8-18/h4-12H,2-3,13-17H2,1H3,(H2,26,27,28,30)
InChIKeyVCUMIGVGRQGPSN-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.03
Rot. Bonds8

About butyl 4-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)amino]benzoate

butyl 4-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)amino]benzoate (PubChem CID 136779116) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is butyl 4-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)amino]benzoate
PubChem CID136779116
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Namebutyl 4-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(Nc2nc3c(c(=O)[nH]2)CN(Cc2ccccc2)CC3)cc1
InChIInChI=1S/C25H28N4O3/c1-2-3-15-32-24(31)19-9-11-20(12-10-19)26-25-27-22-13-14-29(17-21(22)23(30)28-25)16-18-7-5-4-6-8-18/h4-12H,2-3,13-17H2,1H3,(H2,26,27,28,30)
InChIKeyVCUMIGVGRQGPSN-UHFFFAOYSA-N
XLogP4.03
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 4-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)amino]benzoate with MolForge

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Related Compounds

6-benzyl-2-(4-propan-2-yloxyanilino)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136778863
6-benzyl-2-[4-(ethylsulfanylmethyl)anilino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136683744
propyl 4-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)amino]benzoate
CID 136778723
butyl 4-[(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]benzoate
CID 108804900
6-[(1-benzylpyrazol-4-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943728
1-(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidine-4-carboxylic acid
CID 136925266
2-phenyl-6-[(4-propylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135920104
2-amino-6-[(4-propylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135920106
6-[(4-butoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919365
2-amino-6-[(4-phenoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135920066
6-benzyl-2-[[4-(trifluoromethyl)phenyl]methylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 177383007
6-benzyl-2-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136788424

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)amino]benzoate?
The IUPAC name of butyl 4-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)amino]benzoate (CID 136779116) is butyl 4-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)amino]benzoate.
What is the SMILES notation for butyl 4-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)amino]benzoate?
The canonical SMILES for butyl 4-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)amino]benzoate is CCCCOC(=O)c1ccc(Nc2nc3c(c(=O)[nH]2)CN(Cc2ccccc2)CC3)cc1.
What is the InChIKey of butyl 4-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)amino]benzoate?
The InChIKey is VCUMIGVGRQGPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-2-3-15-32-24(31)19-9-11-20(12-10-19)26-25-27-22-13-14-29(17-21(22)23(30)28-25)16-18-7-5-4-6-8-18/h4-12H,2-3,13-17H2,1H3,(H2,26,27,28,30).
What are the key properties of butyl 4-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)amino]benzoate?
butyl 4-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)amino]benzoate has a molecular weight of 432.52 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)amino]benzoate is sourced from PubChem (CID 136779116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).