methyl 4-[2-[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]ethyl]benzoate

C21H25N5O2 — CID 166631438

IUPACmethyl 4-[2-[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]ethyl]benzoate
SMILESCCCCNc1nc(N)nc2ccc(CCc3ccc(C(=O)OC)cc3)nc12
InChIInChI=1S/C21H25N5O2/c1-3-4-13-23-19-18-17(25-21(22)26-19)12-11-16(24-18)10-7-14-5-8-15(9-6-14)20(27)28-2/h5-6,8-9,11-12H,3-4,7,10,13H2,1-2H3,(H3,22,23,25,26)
InChIKeyYSYUODPJWTUHDB-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.39
Rot. Bonds8

About methyl 4-[2-[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]ethyl]benzoate

methyl 4-[2-[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]ethyl]benzoate (PubChem CID 166631438) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is methyl 4-[2-[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]ethyl]benzoate
PubChem CID166631438
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Namemethyl 4-[2-[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]ethyl]benzoate
SMILESCCCCNc1nc(N)nc2ccc(CCc3ccc(C(=O)OC)cc3)nc12
InChIInChI=1S/C21H25N5O2/c1-3-4-13-23-19-18-17(25-21(22)26-19)12-11-16(24-18)10-7-14-5-8-15(9-6-14)20(27)28-2/h5-6,8-9,11-12H,3-4,7,10,13H2,1-2H3,(H3,22,23,25,26)
InChIKeyYSYUODPJWTUHDB-UHFFFAOYSA-N
XLogP3.39
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]ethyl]benzoate (CID 166631438) is methyl 4-[2-[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]ethyl]benzoate is CCCCNc1nc(N)nc2ccc(CCc3ccc(C(=O)OC)cc3)nc12.
What is the InChIKey of methyl 4-[2-[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]ethyl]benzoate?
The InChIKey is YSYUODPJWTUHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-3-4-13-23-19-18-17(25-21(22)26-19)12-11-16(24-18)10-7-14-5-8-15(9-6-14)20(27)28-2/h5-6,8-9,11-12H,3-4,7,10,13H2,1-2H3,(H3,22,23,25,26).
What are the key properties of methyl 4-[2-[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]ethyl]benzoate?
methyl 4-[2-[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]ethyl]benzoate has a molecular weight of 379.46 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]ethyl]benzoate is sourced from PubChem (CID 166631438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).