5-[2-amino-6-[3-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoic acid

C21H30N6O3S — CID 123271576

IUPAC5-[2-amino-6-[3-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoic acid
SMILESCc1cc(C)c(-c2cc(SCCC(=O)NCCN(C)CCN)nc(N)n2)cc1C(=O)O
InChIInChI=1S/C21H30N6O3S/c1-13-10-14(2)16(20(29)30)11-15(13)17-12-19(26-21(23)25-17)31-9-4-18(28)24-6-8-27(3)7-5-22/h10-12H,4-9,22H2,1-3H3,(H,24,28)(H,29,30)(H2,23,25,26)
InChIKeyWPBAQLHDEWGWMW-UHFFFAOYSA-N
MW446.58 g/mol
LogP1.53
Rot. Bonds11

About 5-[2-amino-6-[3-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoic acid

5-[2-amino-6-[3-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoic acid (PubChem CID 123271576) has the molecular formula C21H30N6O3S and a molecular weight of 446.58 g/mol. Its IUPAC name is 5-[2-amino-6-[3-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoic acid.

Molecular Properties

Compound Name5-[2-amino-6-[3-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoic acid
PubChem CID123271576
Molecular FormulaC21H30N6O3S
Molecular Weight446.58 g/mol
Exact Mass446.21
IUPAC Name5-[2-amino-6-[3-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoic acid
SMILESCc1cc(C)c(-c2cc(SCCC(=O)NCCN(C)CCN)nc(N)n2)cc1C(=O)O
InChIInChI=1S/C21H30N6O3S/c1-13-10-14(2)16(20(29)30)11-15(13)17-12-19(26-21(23)25-17)31-9-4-18(28)24-6-8-27(3)7-5-22/h10-12H,4-9,22H2,1-3H3,(H,24,28)(H,29,30)(H2,23,25,26)
InChIKeyWPBAQLHDEWGWMW-UHFFFAOYSA-N
XLogP1.53
TPSA147.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-6-[3-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoic acid?
The IUPAC name of 5-[2-amino-6-[3-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoic acid (CID 123271576) is 5-[2-amino-6-[3-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoic acid.
What is the SMILES notation for 5-[2-amino-6-[3-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoic acid?
The canonical SMILES for 5-[2-amino-6-[3-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoic acid is Cc1cc(C)c(-c2cc(SCCC(=O)NCCN(C)CCN)nc(N)n2)cc1C(=O)O.
What is the InChIKey of 5-[2-amino-6-[3-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoic acid?
The InChIKey is WPBAQLHDEWGWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O3S/c1-13-10-14(2)16(20(29)30)11-15(13)17-12-19(26-21(23)25-17)31-9-4-18(28)24-6-8-27(3)7-5-22/h10-12H,4-9,22H2,1-3H3,(H,24,28)(H,29,30)(H2,23,25,26).
What are the key properties of 5-[2-amino-6-[3-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoic acid?
5-[2-amino-6-[3-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoic acid has a molecular weight of 446.58 g/mol, XLogP of 1.53, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-amino-6-[3-[2-[2-aminoethyl(methyl)amino]ethylamino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dimethylbenzoic acid is sourced from PubChem (CID 123271576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).