ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-4,4-diethoxybutyl]benzoate

C21H30N4O5 — CID 135548178

IUPACethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-4,4-diethoxybutyl]benzoate
SMILESCCOC(=O)c1ccc(CCC(c2c(N)nc(N)[nH]c2=O)C(OCC)OCC)cc1
InChIInChI=1S/C21H30N4O5/c1-4-28-19(27)14-10-7-13(8-11-14)9-12-15(20(29-5-2)30-6-3)16-17(22)24-21(23)25-18(16)26/h7-8,10-11,15,20H,4-6,9,12H2,1-3H3,(H5,22,23,24,25,26)
InChIKeyHFFNHNWVDRFSGA-UHFFFAOYSA-N
MW418.49 g/mol
LogP2.23
Rot. Bonds11

About ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-4,4-diethoxybutyl]benzoate

ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-4,4-diethoxybutyl]benzoate (PubChem CID 135548178) has the molecular formula C21H30N4O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-4,4-diethoxybutyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-4,4-diethoxybutyl]benzoate
PubChem CID135548178
Molecular FormulaC21H30N4O5
Molecular Weight418.49 g/mol
Exact Mass418.22
IUPAC Nameethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-4,4-diethoxybutyl]benzoate
SMILESCCOC(=O)c1ccc(CCC(c2c(N)nc(N)[nH]c2=O)C(OCC)OCC)cc1
InChIInChI=1S/C21H30N4O5/c1-4-28-19(27)14-10-7-13(8-11-14)9-12-15(20(29-5-2)30-6-3)16-17(22)24-21(23)25-18(16)26/h7-8,10-11,15,20H,4-6,9,12H2,1-3H3,(H5,22,23,24,25,26)
InChIKeyHFFNHNWVDRFSGA-UHFFFAOYSA-N
XLogP2.23
TPSA142.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)pent-4-enyl]benzoate
CID 135426807
ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-4-nitrobutyl]benzoate
CID 135440348
ethyl 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]benzoate
CID 135692615
ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)propylsulfanyl]benzoate
CID 135976864
ethyl 4-(3-hydroxybutyl)benzoate
CID 71663434
ethyl 4-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]benzoate
CID 42637306
tert-butyl 4-[4,4-dimethoxy-3-(2,4,6-triaminopyrimidin-5-yl)butyl]benzoate
CID 10454656
4-[1-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)butyl]benzoic acid
CID 135710988
ethyl 4-(2-hydroxyethyl)benzoate
CID 23020689
methyl 4-[2-(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate
CID 135405210
ethyl 4-(3-methylbut-3-enyl)benzoate
CID 24721809
tert-butyl 4-[5,5-dimethoxy-4-(2,4,6-triaminopyrimidin-5-yl)pentyl]benzoate
CID 10048398

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-4,4-diethoxybutyl]benzoate?
The IUPAC name of ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-4,4-diethoxybutyl]benzoate (CID 135548178) is ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-4,4-diethoxybutyl]benzoate.
What is the SMILES notation for ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-4,4-diethoxybutyl]benzoate?
The canonical SMILES for ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-4,4-diethoxybutyl]benzoate is CCOC(=O)c1ccc(CCC(c2c(N)nc(N)[nH]c2=O)C(OCC)OCC)cc1.
What is the InChIKey of ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-4,4-diethoxybutyl]benzoate?
The InChIKey is HFFNHNWVDRFSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O5/c1-4-28-19(27)14-10-7-13(8-11-14)9-12-15(20(29-5-2)30-6-3)16-17(22)24-21(23)25-18(16)26/h7-8,10-11,15,20H,4-6,9,12H2,1-3H3,(H5,22,23,24,25,26).
What are the key properties of ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-4,4-diethoxybutyl]benzoate?
ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-4,4-diethoxybutyl]benzoate has a molecular weight of 418.49 g/mol, XLogP of 2.23, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-4,4-diethoxybutyl]benzoate is sourced from PubChem (CID 135548178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).