(5-methyl-7-methylsulfanyl-6-prop-2-enylimidazo[1,2-a]pyrimidin-2-yl)-phenylmethanone

C18H17N3OS — CID 13301162

IUPAC(5-methyl-7-methylsulfanyl-6-prop-2-enylimidazo[1,2-a]pyrimidin-2-yl)-phenylmethanone
SMILESC=CCc1c(SC)nc2nc(C(=O)c3ccccc3)cn2c1C
InChIInChI=1S/C18H17N3OS/c1-4-8-14-12(2)21-11-15(19-18(21)20-17(14)23-3)16(22)13-9-6-5-7-10-13/h4-7,9-11H,1,8H2,2-3H3
InChIKeyUTKHJWBZINXPIO-UHFFFAOYSA-N
MW323.42 g/mol
LogP3.72
Rot. Bonds5

About (5-methyl-7-methylsulfanyl-6-prop-2-enylimidazo[1,2-a]pyrimidin-2-yl)-phenylmethanone

(5-methyl-7-methylsulfanyl-6-prop-2-enylimidazo[1,2-a]pyrimidin-2-yl)-phenylmethanone (PubChem CID 13301162) has the molecular formula C18H17N3OS and a molecular weight of 323.42 g/mol. Its IUPAC name is (5-methyl-7-methylsulfanyl-6-prop-2-enylimidazo[1,2-a]pyrimidin-2-yl)-phenylmethanone.

Molecular Properties

Compound Name(5-methyl-7-methylsulfanyl-6-prop-2-enylimidazo[1,2-a]pyrimidin-2-yl)-phenylmethanone
PubChem CID13301162
Molecular FormulaC18H17N3OS
Molecular Weight323.42 g/mol
Exact Mass323.11
IUPAC Name(5-methyl-7-methylsulfanyl-6-prop-2-enylimidazo[1,2-a]pyrimidin-2-yl)-phenylmethanone
SMILESC=CCc1c(SC)nc2nc(C(=O)c3ccccc3)cn2c1C
InChIInChI=1S/C18H17N3OS/c1-4-8-14-12(2)21-11-15(19-18(21)20-17(14)23-3)16(22)13-9-6-5-7-10-13/h4-7,9-11H,1,8H2,2-3H3
InChIKeyUTKHJWBZINXPIO-UHFFFAOYSA-N
XLogP3.72
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-7-methylsulfanyl-6-prop-2-enylimidazo[1,2-a]pyrimidin-2-yl)-phenylmethanone?
The IUPAC name of (5-methyl-7-methylsulfanyl-6-prop-2-enylimidazo[1,2-a]pyrimidin-2-yl)-phenylmethanone (CID 13301162) is (5-methyl-7-methylsulfanyl-6-prop-2-enylimidazo[1,2-a]pyrimidin-2-yl)-phenylmethanone.
What is the SMILES notation for (5-methyl-7-methylsulfanyl-6-prop-2-enylimidazo[1,2-a]pyrimidin-2-yl)-phenylmethanone?
The canonical SMILES for (5-methyl-7-methylsulfanyl-6-prop-2-enylimidazo[1,2-a]pyrimidin-2-yl)-phenylmethanone is C=CCc1c(SC)nc2nc(C(=O)c3ccccc3)cn2c1C.
What is the InChIKey of (5-methyl-7-methylsulfanyl-6-prop-2-enylimidazo[1,2-a]pyrimidin-2-yl)-phenylmethanone?
The InChIKey is UTKHJWBZINXPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3OS/c1-4-8-14-12(2)21-11-15(19-18(21)20-17(14)23-3)16(22)13-9-6-5-7-10-13/h4-7,9-11H,1,8H2,2-3H3.
What are the key properties of (5-methyl-7-methylsulfanyl-6-prop-2-enylimidazo[1,2-a]pyrimidin-2-yl)-phenylmethanone?
(5-methyl-7-methylsulfanyl-6-prop-2-enylimidazo[1,2-a]pyrimidin-2-yl)-phenylmethanone has a molecular weight of 323.42 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-7-methylsulfanyl-6-prop-2-enylimidazo[1,2-a]pyrimidin-2-yl)-phenylmethanone is sourced from PubChem (CID 13301162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).