4-[2-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy]butanoic acid

C20H23N5O4 — CID 6481076

IUPAC4-[2-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy]butanoic acid
SMILESCOc1ccc(OCCCC(=O)O)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIInChI=1S/C20H23N5O4/c1-11-13(10-23-19-17(11)18(21)24-20(22)25-19)8-12-9-14(28-2)5-6-15(12)29-7-3-4-16(26)27/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,26,27)(H4,21,22,23,24,25)
InChIKeyPBWQOXPBOBZOLO-UHFFFAOYSA-N
MW397.44 g/mol
LogP2.34
Rot. Bonds8

About 4-[2-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy]butanoic acid

4-[2-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy]butanoic acid (PubChem CID 6481076) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is 4-[2-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy]butanoic acid
PubChem CID6481076
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Name4-[2-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy]butanoic acid
SMILESCOc1ccc(OCCCC(=O)O)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIInChI=1S/C20H23N5O4/c1-11-13(10-23-19-17(11)18(21)24-20(22)25-19)8-12-9-14(28-2)5-6-15(12)29-7-3-4-16(26)27/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,26,27)(H4,21,22,23,24,25)
InChIKeyPBWQOXPBOBZOLO-UHFFFAOYSA-N
XLogP2.34
TPSA146.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 4-[2-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy]butanoic acid?
The IUPAC name of 4-[2-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy]butanoic acid (CID 6481076) is 4-[2-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy]butanoic acid.
What is the SMILES notation for 4-[2-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy]butanoic acid?
The canonical SMILES for 4-[2-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy]butanoic acid is COc1ccc(OCCCC(=O)O)c(Cc2cnc3nc(N)nc(N)c3c2C)c1.
What is the InChIKey of 4-[2-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy]butanoic acid?
The InChIKey is PBWQOXPBOBZOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-11-13(10-23-19-17(11)18(21)24-20(22)25-19)8-12-9-14(28-2)5-6-15(12)29-7-3-4-16(26)27/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,26,27)(H4,21,22,23,24,25).
What are the key properties of 4-[2-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy]butanoic acid?
4-[2-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy]butanoic acid has a molecular weight of 397.44 g/mol, XLogP of 2.34, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy]butanoic acid is sourced from PubChem (CID 6481076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).