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

C20H23N5O2 — CID 147453813

IUPACmethyl 3-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]benzoate
SMILESCCCCNc1nc(N)nc2ccc(Cc3cccc(C(=O)OC)c3)nc12
InChIInChI=1S/C20H23N5O2/c1-3-4-10-22-18-17-16(24-20(21)25-18)9-8-15(23-17)12-13-6-5-7-14(11-13)19(26)27-2/h5-9,11H,3-4,10,12H2,1-2H3,(H3,21,22,24,25)
InChIKeyDYOQVOKAURHUJB-UHFFFAOYSA-N
MW365.44 g/mol
LogP3.20
Rot. Bonds7

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

methyl 3-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]benzoate (PubChem CID 147453813) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is methyl 3-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]benzoate
PubChem CID147453813
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Namemethyl 3-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]benzoate
SMILESCCCCNc1nc(N)nc2ccc(Cc3cccc(C(=O)OC)c3)nc12
InChIInChI=1S/C20H23N5O2/c1-3-4-10-22-18-17-16(24-20(21)25-18)9-8-15(23-17)12-13-6-5-7-14(11-13)19(26)27-2/h5-9,11H,3-4,10,12H2,1-2H3,(H3,21,22,24,25)
InChIKeyDYOQVOKAURHUJB-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'}

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

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Related Compounds

6-[[4-(aminomethyl)phenyl]methyl]-4-N-butylpyrido[3,2-d]pyrimidine-2,4-diamine
CID 149046473
4-N-butyl-6-[(4-methylphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-diamine
CID 166630057
4-N-butyl-6-[[4-[(dimethylamino)methyl]-3-methoxyphenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine
CID 166629712
[2-amino-4-(butylamino)quinazolin-7-yl]methanol;methane;methyl 2-amino-4-(butylamino)quinazoline-7-carboxylate
CID 161054075
4-N-butyl-6-(1-phenylethyl)pyrido[3,2-d]pyrimidine-2,4-diamine
CID 147103146
methyl 3-propylbenzoate
CID 12861009
methyl 3-(aminomethyl)benzoate;molecular hydrogen
CID 144769732
methyl 3-[[4-(butylamino)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]oxymethyl]benzoate
CID 134568931
methyl 3-[[butyl(methyl)amino]methyl]benzoate
CID 78791084
methyl 3-[2-(methylamino)ethyl]benzoate
CID 59419935
methyl 3-(3-aminopropylsulfamoylmethyl)benzoate
CID 43605718
methyl 3-[(3,6-diamino-2-hydrazinyl-4-pyridinyl)oxymethyl]benzoate
CID 126680550

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]benzoate (CID 147453813) is methyl 3-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]benzoate is CCCCNc1nc(N)nc2ccc(Cc3cccc(C(=O)OC)c3)nc12.
What is the InChIKey of methyl 3-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]benzoate?
The InChIKey is DYOQVOKAURHUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-3-4-10-22-18-17-16(24-20(21)25-18)9-8-15(23-17)12-13-6-5-7-14(11-13)19(26)27-2/h5-9,11H,3-4,10,12H2,1-2H3,(H3,21,22,24,25).
What are the key properties of methyl 3-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]benzoate?
methyl 3-[[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 3-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]benzoate is sourced from PubChem (CID 147453813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).