4-amino-5-[3-(2-cyclohexylbenzimidazol-1-yl)prop-1-ynyl]-1-[(2R)-thiolan-2-yl]pyrimidin-2-one

C24H27N5OS — CID 102190954

IUPAC4-amino-5-[3-(2-cyclohexylbenzimidazol-1-yl)prop-1-ynyl]-1-[(2R)-thiolan-2-yl]pyrimidin-2-one
SMILESNc1nc(=O)n([C@H]2CCCS2)cc1C#CCn1c(C2CCCCC2)nc2ccccc21
InChIInChI=1S/C24H27N5OS/c25-22-18(16-29(24(30)27-22)21-13-7-15-31-21)10-6-14-28-20-12-5-4-11-19(20)26-23(28)17-8-2-1-3-9-17/h4-5,11-12,16-17,21H,1-3,7-9,13-15H2,(H2,25,27,30)/t21-/m1/s1
InChIKeyYVTFZCZXUBORKZ-OAQYLSRUSA-N
MW433.58 g/mol
LogP4.30
Rot. Bonds3

About 4-amino-5-[3-(2-cyclohexylbenzimidazol-1-yl)prop-1-ynyl]-1-[(2R)-thiolan-2-yl]pyrimidin-2-one

4-amino-5-[3-(2-cyclohexylbenzimidazol-1-yl)prop-1-ynyl]-1-[(2R)-thiolan-2-yl]pyrimidin-2-one (PubChem CID 102190954) has the molecular formula C24H27N5OS and a molecular weight of 433.58 g/mol. Its IUPAC name is 4-amino-5-[3-(2-cyclohexylbenzimidazol-1-yl)prop-1-ynyl]-1-[(2R)-thiolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-5-[3-(2-cyclohexylbenzimidazol-1-yl)prop-1-ynyl]-1-[(2R)-thiolan-2-yl]pyrimidin-2-one
PubChem CID102190954
Molecular FormulaC24H27N5OS
Molecular Weight433.58 g/mol
Exact Mass433.19
IUPAC Name4-amino-5-[3-(2-cyclohexylbenzimidazol-1-yl)prop-1-ynyl]-1-[(2R)-thiolan-2-yl]pyrimidin-2-one
SMILESNc1nc(=O)n([C@H]2CCCS2)cc1C#CCn1c(C2CCCCC2)nc2ccccc21
InChIInChI=1S/C24H27N5OS/c25-22-18(16-29(24(30)27-22)21-13-7-15-31-21)10-6-14-28-20-12-5-4-11-19(20)26-23(28)17-8-2-1-3-9-17/h4-5,11-12,16-17,21H,1-3,7-9,13-15H2,(H2,25,27,30)/t21-/m1/s1
InChIKeyYVTFZCZXUBORKZ-OAQYLSRUSA-N
XLogP4.30
TPSA78.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-amino-5-[3-(2-cyclohexylbenzimidazol-1-yl)prop-1-ynyl]-1-[(2R)-thiolan-2-yl]pyrimidin-2-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[3-(2-cyclohexylbenzimidazol-1-yl)prop-1-ynyl]-1-[(2R)-thiolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-5-[3-(2-cyclohexylbenzimidazol-1-yl)prop-1-ynyl]-1-[(2R)-thiolan-2-yl]pyrimidin-2-one (CID 102190954) is 4-amino-5-[3-(2-cyclohexylbenzimidazol-1-yl)prop-1-ynyl]-1-[(2R)-thiolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-5-[3-(2-cyclohexylbenzimidazol-1-yl)prop-1-ynyl]-1-[(2R)-thiolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-5-[3-(2-cyclohexylbenzimidazol-1-yl)prop-1-ynyl]-1-[(2R)-thiolan-2-yl]pyrimidin-2-one is Nc1nc(=O)n([C@H]2CCCS2)cc1C#CCn1c(C2CCCCC2)nc2ccccc21.
What is the InChIKey of 4-amino-5-[3-(2-cyclohexylbenzimidazol-1-yl)prop-1-ynyl]-1-[(2R)-thiolan-2-yl]pyrimidin-2-one?
The InChIKey is YVTFZCZXUBORKZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H27N5OS/c25-22-18(16-29(24(30)27-22)21-13-7-15-31-21)10-6-14-28-20-12-5-4-11-19(20)26-23(28)17-8-2-1-3-9-17/h4-5,11-12,16-17,21H,1-3,7-9,13-15H2,(H2,25,27,30)/t21-/m1/s1.
What are the key properties of 4-amino-5-[3-(2-cyclohexylbenzimidazol-1-yl)prop-1-ynyl]-1-[(2R)-thiolan-2-yl]pyrimidin-2-one?
4-amino-5-[3-(2-cyclohexylbenzimidazol-1-yl)prop-1-ynyl]-1-[(2R)-thiolan-2-yl]pyrimidin-2-one has a molecular weight of 433.58 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[3-(2-cyclohexylbenzimidazol-1-yl)prop-1-ynyl]-1-[(2R)-thiolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 102190954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).