2-(benzylamino)-6-[3-(2-carboxyethylcarbamothioylamino)propylamino]pyrimidine-4-carboxylic acid

C19H24N6O4S — CID 164612297

IUPAC2-(benzylamino)-6-[3-(2-carboxyethylcarbamothioylamino)propylamino]pyrimidine-4-carboxylic acid
SMILESO=C(O)CCNC(=S)NCCCNc1cc(C(=O)O)nc(NCc2ccccc2)n1
InChIInChI=1S/C19H24N6O4S/c26-16(27)7-10-22-19(30)21-9-4-8-20-15-11-14(17(28)29)24-18(25-15)23-12-13-5-2-1-3-6-13/h1-3,5-6,11H,4,7-10,12H2,(H,26,27)(H,28,29)(H2,21,22,30)(H2,20,23,24,25)
InChIKeyIJTDCJSQQAJZFU-UHFFFAOYSA-N
MW432.51 g/mol
LogP1.53
Rot. Bonds12

About 2-(benzylamino)-6-[3-(2-carboxyethylcarbamothioylamino)propylamino]pyrimidine-4-carboxylic acid

2-(benzylamino)-6-[3-(2-carboxyethylcarbamothioylamino)propylamino]pyrimidine-4-carboxylic acid (PubChem CID 164612297) has the molecular formula C19H24N6O4S and a molecular weight of 432.51 g/mol. Its IUPAC name is 2-(benzylamino)-6-[3-(2-carboxyethylcarbamothioylamino)propylamino]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(benzylamino)-6-[3-(2-carboxyethylcarbamothioylamino)propylamino]pyrimidine-4-carboxylic acid
PubChem CID164612297
Molecular FormulaC19H24N6O4S
Molecular Weight432.51 g/mol
Exact Mass432.16
IUPAC Name2-(benzylamino)-6-[3-(2-carboxyethylcarbamothioylamino)propylamino]pyrimidine-4-carboxylic acid
SMILESO=C(O)CCNC(=S)NCCCNc1cc(C(=O)O)nc(NCc2ccccc2)n1
InChIInChI=1S/C19H24N6O4S/c26-16(27)7-10-22-19(30)21-9-4-8-20-15-11-14(17(28)29)24-18(25-15)23-12-13-5-2-1-3-6-13/h1-3,5-6,11H,4,7-10,12H2,(H,26,27)(H,28,29)(H2,21,22,30)(H2,20,23,24,25)
InChIKeyIJTDCJSQQAJZFU-UHFFFAOYSA-N
XLogP1.53
TPSA148.50 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.51
LogP ≤ 51.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-6-[3-(2-carboxyethylcarbamothioylamino)propylamino]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-(benzylamino)-6-[3-(2-carboxyethylcarbamothioylamino)propylamino]pyrimidine-4-carboxylic acid (CID 164612297) is 2-(benzylamino)-6-[3-(2-carboxyethylcarbamothioylamino)propylamino]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(benzylamino)-6-[3-(2-carboxyethylcarbamothioylamino)propylamino]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(benzylamino)-6-[3-(2-carboxyethylcarbamothioylamino)propylamino]pyrimidine-4-carboxylic acid is O=C(O)CCNC(=S)NCCCNc1cc(C(=O)O)nc(NCc2ccccc2)n1.
What is the InChIKey of 2-(benzylamino)-6-[3-(2-carboxyethylcarbamothioylamino)propylamino]pyrimidine-4-carboxylic acid?
The InChIKey is IJTDCJSQQAJZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O4S/c26-16(27)7-10-22-19(30)21-9-4-8-20-15-11-14(17(28)29)24-18(25-15)23-12-13-5-2-1-3-6-13/h1-3,5-6,11H,4,7-10,12H2,(H,26,27)(H,28,29)(H2,21,22,30)(H2,20,23,24,25).
What are the key properties of 2-(benzylamino)-6-[3-(2-carboxyethylcarbamothioylamino)propylamino]pyrimidine-4-carboxylic acid?
2-(benzylamino)-6-[3-(2-carboxyethylcarbamothioylamino)propylamino]pyrimidine-4-carboxylic acid has a molecular weight of 432.51 g/mol, XLogP of 1.53, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-6-[3-(2-carboxyethylcarbamothioylamino)propylamino]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 164612297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).