4-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-N-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide

C18H26ClN5O5S — CID 22619921

IUPAC4-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-N-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide
SMILESCCCSc1nc(Cl)c([N+](=O)[O-])c(NC2CC(C(=O)NCC)C3OC(C)(C)OC23)n1
InChIInChI=1S/C18H26ClN5O5S/c1-5-7-30-17-22-14(19)11(24(26)27)15(23-17)21-10-8-9(16(25)20-6-2)12-13(10)29-18(3,4)28-12/h9-10,12-13H,5-8H2,1-4H3,(H,20,25)(H,21,22,23)
InChIKeyTUICRZKWSPNVDL-UHFFFAOYSA-N
MW459.96 g/mol
LogP3.00
Rot. Bonds8

About 4-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-N-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide

4-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-N-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide (PubChem CID 22619921) has the molecular formula C18H26ClN5O5S and a molecular weight of 459.96 g/mol. Its IUPAC name is 4-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-N-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide.

Molecular Properties

Compound Name4-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-N-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide
PubChem CID22619921
Molecular FormulaC18H26ClN5O5S
Molecular Weight459.96 g/mol
Exact Mass459.13
IUPAC Name4-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-N-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide
SMILESCCCSc1nc(Cl)c([N+](=O)[O-])c(NC2CC(C(=O)NCC)C3OC(C)(C)OC23)n1
InChIInChI=1S/C18H26ClN5O5S/c1-5-7-30-17-22-14(19)11(24(26)27)15(23-17)21-10-8-9(16(25)20-6-2)12-13(10)29-18(3,4)28-12/h9-10,12-13H,5-8H2,1-4H3,(H,20,25)(H,21,22,23)
InChIKeyTUICRZKWSPNVDL-UHFFFAOYSA-N
XLogP3.00
TPSA128.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.96
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-N-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-N-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide?
The IUPAC name of 4-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-N-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide (CID 22619921) is 4-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-N-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide.
What is the SMILES notation for 4-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-N-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide?
The canonical SMILES for 4-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-N-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide is CCCSc1nc(Cl)c([N+](=O)[O-])c(NC2CC(C(=O)NCC)C3OC(C)(C)OC23)n1.
What is the InChIKey of 4-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-N-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide?
The InChIKey is TUICRZKWSPNVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN5O5S/c1-5-7-30-17-22-14(19)11(24(26)27)15(23-17)21-10-8-9(16(25)20-6-2)12-13(10)29-18(3,4)28-12/h9-10,12-13H,5-8H2,1-4H3,(H,20,25)(H,21,22,23).
What are the key properties of 4-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-N-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide?
4-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-N-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide has a molecular weight of 459.96 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-N-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide is sourced from PubChem (CID 22619921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).