methyl 4-[(2,4-diamino-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-6-yl)methyl-methylamino]benzoate

C17H20N6O3 — CID 10736973

IUPACmethyl 4-[(2,4-diamino-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-6-yl)methyl-methylamino]benzoate
SMILESCOC(=O)c1ccc(N(C)CC2Cc3c(N)nc(N)nc3NC2=O)cc1
InChIInChI=1S/C17H20N6O3/c1-23(11-5-3-9(4-6-11)16(25)26-2)8-10-7-12-13(18)20-17(19)22-14(12)21-15(10)24/h3-6,10H,7-8H2,1-2H3,(H5,18,19,20,21,22,24)
InChIKeyUCDROFRQTIVURL-UHFFFAOYSA-N
MW356.39 g/mol
LogP0.67
Rot. Bonds4

About methyl 4-[(2,4-diamino-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-6-yl)methyl-methylamino]benzoate

methyl 4-[(2,4-diamino-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-6-yl)methyl-methylamino]benzoate (PubChem CID 10736973) has the molecular formula C17H20N6O3 and a molecular weight of 356.39 g/mol. Its IUPAC name is methyl 4-[(2,4-diamino-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-6-yl)methyl-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2,4-diamino-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-6-yl)methyl-methylamino]benzoate
PubChem CID10736973
Molecular FormulaC17H20N6O3
Molecular Weight356.39 g/mol
Exact Mass356.16
IUPAC Namemethyl 4-[(2,4-diamino-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-6-yl)methyl-methylamino]benzoate
SMILESCOC(=O)c1ccc(N(C)CC2Cc3c(N)nc(N)nc3NC2=O)cc1
InChIInChI=1S/C17H20N6O3/c1-23(11-5-3-9(4-6-11)16(25)26-2)8-10-7-12-13(18)20-17(19)22-14(12)21-15(10)24/h3-6,10H,7-8H2,1-2H3,(H5,18,19,20,21,22,24)
InChIKeyUCDROFRQTIVURL-UHFFFAOYSA-N
XLogP0.67
TPSA136.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 4-[(2,4-diamino-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-6-yl)methyl-methylamino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,4-diamino-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-6-yl)methyl-methylamino]benzoate?
The IUPAC name of methyl 4-[(2,4-diamino-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-6-yl)methyl-methylamino]benzoate (CID 10736973) is methyl 4-[(2,4-diamino-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-6-yl)methyl-methylamino]benzoate.
What is the SMILES notation for methyl 4-[(2,4-diamino-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-6-yl)methyl-methylamino]benzoate?
The canonical SMILES for methyl 4-[(2,4-diamino-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-6-yl)methyl-methylamino]benzoate is COC(=O)c1ccc(N(C)CC2Cc3c(N)nc(N)nc3NC2=O)cc1.
What is the InChIKey of methyl 4-[(2,4-diamino-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-6-yl)methyl-methylamino]benzoate?
The InChIKey is UCDROFRQTIVURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O3/c1-23(11-5-3-9(4-6-11)16(25)26-2)8-10-7-12-13(18)20-17(19)22-14(12)21-15(10)24/h3-6,10H,7-8H2,1-2H3,(H5,18,19,20,21,22,24).
What are the key properties of methyl 4-[(2,4-diamino-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-6-yl)methyl-methylamino]benzoate?
methyl 4-[(2,4-diamino-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-6-yl)methyl-methylamino]benzoate has a molecular weight of 356.39 g/mol, XLogP of 0.67, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,4-diamino-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-6-yl)methyl-methylamino]benzoate is sourced from PubChem (CID 10736973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).