6-amino-5-[2-(5-chloro-1-propylbenzimidazol-2-yl)sulfanylacetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione

C20H24ClN5O3S — CID 24571463

IUPAC6-amino-5-[2-(5-chloro-1-propylbenzimidazol-2-yl)sulfanylacetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione
SMILESCCCn1c(SCC(=O)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)nc2cc(Cl)ccc21
InChIInChI=1S/C20H24ClN5O3S/c1-4-7-25-14-6-5-12(21)8-13(14)23-20(25)30-10-15(27)16-17(22)26(9-11(2)3)19(29)24-18(16)28/h5-6,8,11H,4,7,9-10,22H2,1-3H3,(H,24,28,29)
InChIKeyUVIJUGRPPQNICW-UHFFFAOYSA-N
MW449.96 g/mol
LogP3.16
Rot. Bonds8

About 6-amino-5-[2-(5-chloro-1-propylbenzimidazol-2-yl)sulfanylacetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione

6-amino-5-[2-(5-chloro-1-propylbenzimidazol-2-yl)sulfanylacetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione (PubChem CID 24571463) has the molecular formula C20H24ClN5O3S and a molecular weight of 449.96 g/mol. Its IUPAC name is 6-amino-5-[2-(5-chloro-1-propylbenzimidazol-2-yl)sulfanylacetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[2-(5-chloro-1-propylbenzimidazol-2-yl)sulfanylacetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione
PubChem CID24571463
Molecular FormulaC20H24ClN5O3S
Molecular Weight449.96 g/mol
Exact Mass449.13
IUPAC Name6-amino-5-[2-(5-chloro-1-propylbenzimidazol-2-yl)sulfanylacetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione
SMILESCCCn1c(SCC(=O)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)nc2cc(Cl)ccc21
InChIInChI=1S/C20H24ClN5O3S/c1-4-7-25-14-6-5-12(21)8-13(14)23-20(25)30-10-15(27)16-17(22)26(9-11(2)3)19(29)24-18(16)28/h5-6,8,11H,4,7,9-10,22H2,1-3H3,(H,24,28,29)
InChIKeyUVIJUGRPPQNICW-UHFFFAOYSA-N
XLogP3.16
TPSA115.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-(5-chloro-1-propylbenzimidazol-2-yl)sulfanylacetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[2-(5-chloro-1-propylbenzimidazol-2-yl)sulfanylacetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione (CID 24571463) is 6-amino-5-[2-(5-chloro-1-propylbenzimidazol-2-yl)sulfanylacetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[2-(5-chloro-1-propylbenzimidazol-2-yl)sulfanylacetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[2-(5-chloro-1-propylbenzimidazol-2-yl)sulfanylacetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione is CCCn1c(SCC(=O)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)nc2cc(Cl)ccc21.
What is the InChIKey of 6-amino-5-[2-(5-chloro-1-propylbenzimidazol-2-yl)sulfanylacetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione?
The InChIKey is UVIJUGRPPQNICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O3S/c1-4-7-25-14-6-5-12(21)8-13(14)23-20(25)30-10-15(27)16-17(22)26(9-11(2)3)19(29)24-18(16)28/h5-6,8,11H,4,7,9-10,22H2,1-3H3,(H,24,28,29).
What are the key properties of 6-amino-5-[2-(5-chloro-1-propylbenzimidazol-2-yl)sulfanylacetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione?
6-amino-5-[2-(5-chloro-1-propylbenzimidazol-2-yl)sulfanylacetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione has a molecular weight of 449.96 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[2-(5-chloro-1-propylbenzimidazol-2-yl)sulfanylacetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione is sourced from PubChem (CID 24571463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).