5-[2-amino-6-[2-(2,4-diaminobutanoylamino)ethylsulfanyl]pyrimidin-4-yl]-2,4-dimethylbenzoic acid

C19H26N6O3S — CID 59224721

IUPAC5-[2-amino-6-[2-(2,4-diaminobutanoylamino)ethylsulfanyl]pyrimidin-4-yl]-2,4-dimethylbenzoic acid
SMILESCc1cc(C)c(-c2cc(SCCNC(=O)C(N)CCN)nc(N)n2)cc1C(=O)O
InChIInChI=1S/C19H26N6O3S/c1-10-7-11(2)13(18(27)28)8-12(10)15-9-16(25-19(22)24-15)29-6-5-23-17(26)14(21)3-4-20/h7-9,14H,3-6,20-21H2,1-2H3,(H,23,26)(H,27,28)(H2,22,24,25)
InChIKeyYGVPTEBQPVLIIO-UHFFFAOYSA-N
MW418.52 g/mol
LogP0.93
Rot. Bonds9

About 5-[2-amino-6-[2-(2,4-diaminobutanoylamino)ethylsulfanyl]pyrimidin-4-yl]-2,4-dimethylbenzoic acid

5-[2-amino-6-[2-(2,4-diaminobutanoylamino)ethylsulfanyl]pyrimidin-4-yl]-2,4-dimethylbenzoic acid (PubChem CID 59224721) has the molecular formula C19H26N6O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is 5-[2-amino-6-[2-(2,4-diaminobutanoylamino)ethylsulfanyl]pyrimidin-4-yl]-2,4-dimethylbenzoic acid.

Molecular Properties

Compound Name5-[2-amino-6-[2-(2,4-diaminobutanoylamino)ethylsulfanyl]pyrimidin-4-yl]-2,4-dimethylbenzoic acid
PubChem CID59224721
Molecular FormulaC19H26N6O3S
Molecular Weight418.52 g/mol
Exact Mass418.18
IUPAC Name5-[2-amino-6-[2-(2,4-diaminobutanoylamino)ethylsulfanyl]pyrimidin-4-yl]-2,4-dimethylbenzoic acid
SMILESCc1cc(C)c(-c2cc(SCCNC(=O)C(N)CCN)nc(N)n2)cc1C(=O)O
InChIInChI=1S/C19H26N6O3S/c1-10-7-11(2)13(18(27)28)8-12(10)15-9-16(25-19(22)24-15)29-6-5-23-17(26)14(21)3-4-20/h7-9,14H,3-6,20-21H2,1-2H3,(H,23,26)(H,27,28)(H2,22,24,25)
InChIKeyYGVPTEBQPVLIIO-UHFFFAOYSA-N
XLogP0.93
TPSA170.24 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 50.93
H-Bond Donors ≤ 55
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 5-[2-amino-6-[2-(2,4-diaminobutanoylamino)ethylsulfanyl]pyrimidin-4-yl]-2,4-dimethylbenzoic acid?
The IUPAC name of 5-[2-amino-6-[2-(2,4-diaminobutanoylamino)ethylsulfanyl]pyrimidin-4-yl]-2,4-dimethylbenzoic acid (CID 59224721) is 5-[2-amino-6-[2-(2,4-diaminobutanoylamino)ethylsulfanyl]pyrimidin-4-yl]-2,4-dimethylbenzoic acid.
What is the SMILES notation for 5-[2-amino-6-[2-(2,4-diaminobutanoylamino)ethylsulfanyl]pyrimidin-4-yl]-2,4-dimethylbenzoic acid?
The canonical SMILES for 5-[2-amino-6-[2-(2,4-diaminobutanoylamino)ethylsulfanyl]pyrimidin-4-yl]-2,4-dimethylbenzoic acid is Cc1cc(C)c(-c2cc(SCCNC(=O)C(N)CCN)nc(N)n2)cc1C(=O)O.
What is the InChIKey of 5-[2-amino-6-[2-(2,4-diaminobutanoylamino)ethylsulfanyl]pyrimidin-4-yl]-2,4-dimethylbenzoic acid?
The InChIKey is YGVPTEBQPVLIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O3S/c1-10-7-11(2)13(18(27)28)8-12(10)15-9-16(25-19(22)24-15)29-6-5-23-17(26)14(21)3-4-20/h7-9,14H,3-6,20-21H2,1-2H3,(H,23,26)(H,27,28)(H2,22,24,25).
What are the key properties of 5-[2-amino-6-[2-(2,4-diaminobutanoylamino)ethylsulfanyl]pyrimidin-4-yl]-2,4-dimethylbenzoic acid?
5-[2-amino-6-[2-(2,4-diaminobutanoylamino)ethylsulfanyl]pyrimidin-4-yl]-2,4-dimethylbenzoic acid has a molecular weight of 418.52 g/mol, XLogP of 0.93, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-amino-6-[2-(2,4-diaminobutanoylamino)ethylsulfanyl]pyrimidin-4-yl]-2,4-dimethylbenzoic acid is sourced from PubChem (CID 59224721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).