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

C20H23N5O2 — CID 166629622

IUPACmethyl 4-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]benzoate
SMILESCCCCNc1nc(N)nc2ccc(Cc3ccc(C(=O)OC)cc3)nc12
InChIInChI=1S/C20H23N5O2/c1-3-4-11-22-18-17-16(24-20(21)25-18)10-9-15(23-17)12-13-5-7-14(8-6-13)19(26)27-2/h5-10H,3-4,11-12H2,1-2H3,(H3,21,22,24,25)
InChIKeyACOYAEMWMQBRTK-UHFFFAOYSA-N
MW365.44 g/mol
LogP3.20
Rot. Bonds7

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

methyl 4-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]benzoate (PubChem CID 166629622) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is methyl 4-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]benzoate
PubChem CID166629622
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Namemethyl 4-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]benzoate
SMILESCCCCNc1nc(N)nc2ccc(Cc3ccc(C(=O)OC)cc3)nc12
InChIInChI=1S/C20H23N5O2/c1-3-4-11-22-18-17-16(24-20(21)25-18)10-9-15(23-17)12-13-5-7-14(8-6-13)19(26)27-2/h5-10H,3-4,11-12H2,1-2H3,(H3,21,22,24,25)
InChIKeyACOYAEMWMQBRTK-UHFFFAOYSA-N
XLogP3.20
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 53.20
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-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]benzoate (CID 166629622) is methyl 4-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]benzoate is CCCCNc1nc(N)nc2ccc(Cc3ccc(C(=O)OC)cc3)nc12.
What is the InChIKey of methyl 4-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]benzoate?
The InChIKey is ACOYAEMWMQBRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-3-4-11-22-18-17-16(24-20(21)25-18)10-9-15(23-17)12-13-5-7-14(8-6-13)19(26)27-2/h5-10H,3-4,11-12H2,1-2H3,(H3,21,22,24,25).
What are the key properties of methyl 4-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]benzoate?
methyl 4-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]benzoate has a molecular weight of 365.44 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]benzoate is sourced from PubChem (CID 166629622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).