2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-hexylquinazolin-4-one

C23H27N5OS — CID 60516958

IUPAC2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-hexylquinazolin-4-one
SMILESCCCCCCn1c(SCc2cn3c(C)cc(C)nc3n2)nc2ccccc2c1=O
InChIInChI=1S/C23H27N5OS/c1-4-5-6-9-12-27-21(29)19-10-7-8-11-20(19)26-23(27)30-15-18-14-28-17(3)13-16(2)24-22(28)25-18/h7-8,10-11,13-14H,4-6,9,12,15H2,1-3H3
InChIKeyHILVHGGXRZFTTG-UHFFFAOYSA-N
MW421.57 g/mol
LogP4.93
Rot. Bonds8

About 2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-hexylquinazolin-4-one

2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-hexylquinazolin-4-one (PubChem CID 60516958) has the molecular formula C23H27N5OS and a molecular weight of 421.57 g/mol. Its IUPAC name is 2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-hexylquinazolin-4-one.

Molecular Properties

Compound Name2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-hexylquinazolin-4-one
PubChem CID60516958
Molecular FormulaC23H27N5OS
Molecular Weight421.57 g/mol
Exact Mass421.19
IUPAC Name2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-hexylquinazolin-4-one
SMILESCCCCCCn1c(SCc2cn3c(C)cc(C)nc3n2)nc2ccccc2c1=O
InChIInChI=1S/C23H27N5OS/c1-4-5-6-9-12-27-21(29)19-10-7-8-11-20(19)26-23(27)30-15-18-14-28-17(3)13-16(2)24-22(28)25-18/h7-8,10-11,13-14H,4-6,9,12,15H2,1-3H3
InChIKeyHILVHGGXRZFTTG-UHFFFAOYSA-N
XLogP4.93
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(2,6-dimethylphenyl)quinazolin-4-one
CID 60517059
2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(2,5-dimethylphenyl)quinazolin-4-one
CID 60517104
2-[(2,5-dimethylphenyl)methylsulfanyl]-3-pentylquinazolin-4-one
CID 51365508
2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2595117
5,7-dimethyl-2-[(4-phenyl-1-propylimidazol-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine
CID 44548778
2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 7855403
2-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylacetamide
CID 19588783
3-butyl-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 55533484
3-hexyl-2-phenylquinazolin-4-one
CID 7559853
2-butylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 78815225
2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-propylquinazolin-4-one
CID 16535593
3-butyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 16535474

Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-hexylquinazolin-4-one?
The IUPAC name of 2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-hexylquinazolin-4-one (CID 60516958) is 2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-hexylquinazolin-4-one.
What is the SMILES notation for 2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-hexylquinazolin-4-one?
The canonical SMILES for 2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-hexylquinazolin-4-one is CCCCCCn1c(SCc2cn3c(C)cc(C)nc3n2)nc2ccccc2c1=O.
What is the InChIKey of 2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-hexylquinazolin-4-one?
The InChIKey is HILVHGGXRZFTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5OS/c1-4-5-6-9-12-27-21(29)19-10-7-8-11-20(19)26-23(27)30-15-18-14-28-17(3)13-16(2)24-22(28)25-18/h7-8,10-11,13-14H,4-6,9,12,15H2,1-3H3.
What are the key properties of 2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-hexylquinazolin-4-one?
2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-hexylquinazolin-4-one has a molecular weight of 421.57 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-hexylquinazolin-4-one is sourced from PubChem (CID 60516958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).